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BSE-PES/Data/diatomics/CO/TZ-FC/co_co-23.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 15:20:17 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC
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
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.98589333 Isotope 1
6 : 0.00000000 0.00000000 -1.31410667 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3141066690
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9858933310
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.156451 0.000000 1.000000 0.000000
IC 10.156451 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 49759.41 MHz ( 1.659795 cm-1)
@ Nuclear repulsion energy : 20.869565217391 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00250663 0.00637123 0.02125213
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.57 seconds
Total CPU time used in HERMIT: 0.61 seconds
Total wall time used in HERMIT: 0.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.684579 -11.345678 -1.539720 -0.800524 -0.471556
-0.162842
Huckel EWMO eigenvalues for symmetry : 2
-0.700707 -0.322393
Huckel EWMO eigenvalues for symmetry : 3
-0.700707 -0.322393
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:20:17 2019
Host name : nazare072.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.19 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.514051120 2.11D+00 -1.13D+02 5 1 1 0
Virial theorem: -V/T = 2.005377
@ MULPOP C 0.50; O -0.50;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.740312688 5.02D-01 -2.26D-01 5 1 1 0
Virial theorem: -V/T = 2.005205
@ MULPOP C 0.08; O -0.08;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.751936963 2.53D-01 -1.16D-02 5 1 1 0
Virial theorem: -V/T = 2.002800
@ MULPOP C 0.22; O -0.22;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.754653521 8.56D-02 -2.72D-03 5 1 1 0
Virial theorem: -V/T = 2.005730
@ MULPOP C 0.14; O -0.14;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.755110014 1.29D-02 -4.56D-04 5 1 1 0
Virial theorem: -V/T = 2.004897
@ MULPOP C 0.16; O -0.16;
-----------------------------------------------------------------------------
@ 6 -112.755134683 5.61D-03 -2.47D-05 5 1 1 0
Virial theorem: -V/T = 2.004887
@ MULPOP C 0.16; O -0.16;
-----------------------------------------------------------------------------
@ 7 -112.755137315 8.45D-04 -2.63D-06 5 1 1 0
Virial theorem: -V/T = 2.004909
@ MULPOP C 0.16; O -0.16;
-----------------------------------------------------------------------------
@ 8 -112.755137420 1.47D-04 -1.05D-07 5 1 1 0
Virial theorem: -V/T = 2.004911
@ MULPOP C 0.16; O -0.16;
-----------------------------------------------------------------------------
@ 9 -112.755137422 1.28D-05 -2.57D-09 5 1 1 0
Virial theorem: -V/T = 2.004910
@ MULPOP C 0.16; O -0.16;
-----------------------------------------------------------------------------
@ 10 -112.755137422 1.70D-06 -2.20D-11 5 1 1 0
Virial theorem: -V/T = 2.004910
@ MULPOP C 0.16; O -0.16;
-----------------------------------------------------------------------------
@ 11 -112.755137422 3.24D-07 -3.13D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.755137422457 3.24D-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 -20.66680925 -11.39825132 -1.46203324 -0.79667579 -0.56169434
0.26093893 0.31016149 0.64754054 0.72532770 0.81471898
1.02738587 1.21946660 1.38439677 1.76043550 2.35759494
2.56020401 2.75494070 3.06888907 3.23555933 3.37481848
4.00673913 4.61031023 5.12661803 5.81994962 6.66286976
2 B1 -0.60274802 0.10620969 0.42057304 0.79053516 1.02192876
1.84497477 2.18595734 2.90463244 3.19685866 3.34297641
3.79770329 4.09163902 5.52004364 6.52929600 7.02239428
7.51993349
3 B2 -0.60274802 0.10620969 0.42057304 0.79053516 1.02192876
1.84497477 2.18595734 2.90463244 3.19685866 3.34297641
3.79770329 4.09163902 5.52004364 6.52929600 7.02239428
7.51993349
4 A2 0.81471898 1.76043550 3.06888907 3.23555933 5.81994962
6.73647175
E(LUMO) : 0.10620969 au (symmetry 3)
- E(HOMO) : -0.56169434 au (symmetry 1)
------------------------------------------
gap : 0.66790404 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.363 0.072
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.755137422457
@ Nuclear repulsion: 20.869565217391
@ Electronic energy: -133.624702639849
@ Final gradient norm: 0.000000324099
Date and time (Linux) : Wed Oct 9 15:20:17 2019
Host name : nazare072.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0012 0.9974 -0.0245 -0.0099 0.0126 0.0743 -0.0038
2 C :s 0.0041 -0.0088 0.3499 0.6132 0.6145 0.1591 0.3834
3 C :s -0.0006 0.0041 0.0000 0.0186 -0.0062 -0.4199 0.8042
4 C :s 0.0003 -0.0018 -0.0917 -0.1481 0.1955 3.5615 -2.6680
5 C :pz 0.0003 0.0081 0.2998 0.1449 -0.7140 0.1264 -0.1174
6 C :pz 0.0030 -0.0061 -0.0549 -0.0150 0.0724 0.3171 -0.3179
7 C :pz 0.0011 -0.0026 -0.0903 -0.0783 0.1401 1.7286 1.2914
8 C :dxx -0.0002 0.0005 -0.0052 -0.0004 0.0049 -0.0441 0.1057
9 C :dyy -0.0002 0.0005 -0.0052 -0.0004 0.0049 -0.0441 0.1057
10 C :dzz 0.0003 0.0015 0.0151 0.0101 -0.0126 -0.0523 0.0717
11 C :dxx -0.0002 0.0017 -0.0088 0.0053 0.0022 -0.3581 0.5895
12 C :dyy -0.0002 0.0017 -0.0088 0.0053 0.0022 -0.3581 0.5895
13 C :dzz 0.0008 0.0017 0.0123 0.0152 -0.0118 -0.1309 0.6854
14 C :fxxz -0.0002 0.0002 -0.0008 -0.0015 -0.0010 -0.0049 0.0250
15 C :fyyz -0.0002 0.0002 -0.0008 -0.0015 -0.0010 -0.0049 0.0250
16 C :fzzz 0.0000 0.0004 0.0042 0.0013 -0.0024 0.0189 0.0258
17 O :s 0.9950 -0.0001 -0.0121 -0.0043 0.0012 0.0117 0.0062
18 O :s -0.0173 0.0011 0.8145 -0.4677 -0.0150 -0.2473 -0.0716
19 O :s 0.0062 -0.0002 -0.0022 -0.0074 0.0023 0.1840 0.0627
20 O :s -0.0038 0.0007 -0.0895 -0.1106 0.0102 -3.0658 -1.1852
21 O :pz -0.0048 -0.0021 -0.2060 -0.6813 0.4595 0.0058 0.1356
22 O :pz 0.0057 0.0027 0.0295 0.0486 -0.0329 0.1224 -0.0421
23 O :pz 0.0031 0.0005 0.0546 0.0628 -0.0031 0.7816 0.4164
24 O :dxx 0.0012 -0.0000 -0.0011 -0.0033 0.0018 0.0164 0.0051
25 O :dyy 0.0012 -0.0000 -0.0011 -0.0033 0.0018 0.0164 0.0051
26 O :dzz 0.0014 0.0000 0.0060 0.0053 -0.0041 0.0171 0.0057
27 O :dxx 0.0027 -0.0001 -0.0028 -0.0077 0.0054 0.1726 0.0460
28 O :dyy 0.0027 -0.0001 -0.0028 -0.0077 0.0054 0.1726 0.0460
29 O :dzz 0.0019 -0.0008 0.0083 0.0082 -0.0073 0.0701 0.0741
Orbital 8 9 10 11 12 13 14
1 C :s -0.2053 -0.0673 -0.0000 -0.1321 0.5200 0.0268 0.0000
2 C :s -0.8763 0.0780 -0.0000 -0.4558 2.9306 0.0336 0.0000
3 C :s -0.4501 0.1362 0.0000 -0.3472 -1.5318 -0.3533 -0.0000
4 C :s 1.1338 -1.1058 -0.0000 -2.7593 2.4262 -0.0866 0.0000
5 C :pz -0.0511 0.6314 -0.0000 0.0413 0.0360 -1.5171 0.0000
6 C :pz -1.3716 0.2433 0.0000 -0.9826 -0.6342 0.4494 -0.0000
7 C :pz 0.3716 -1.2450 -0.0000 -2.0595 -0.0741 -0.5742 0.0000
8 C :dxx -0.0392 0.0277 -0.0148 -0.0325 -0.1948 -0.0630 0.0084
9 C :dyy -0.0392 0.0277 0.0148 -0.0325 -0.1948 -0.0630 -0.0084
10 C :dzz -0.0643 -0.0191 0.0000 -0.0481 -0.2302 -0.0128 -0.0000
11 C :dxx -0.2855 0.3012 0.4946 -0.1506 -1.3629 0.0797 -0.1794
12 C :dyy -0.2855 0.3012 -0.4946 -0.1506 -1.3629 0.0797 0.1794
13 C :dzz -0.5300 -0.4834 0.0000 -0.4738 -1.3510 -1.4124 -0.0000
14 C :fxxz 0.0606 -0.0157 0.0081 0.0382 0.0181 -0.0693 0.0638
15 C :fyyz 0.0606 -0.0157 -0.0081 0.0382 0.0181 -0.0693 -0.0638
16 C :fzzz 0.0561 -0.0769 -0.0000 0.0009 -0.0057 -0.1192 0.0000
17 O :s -0.0323 0.0127 -0.0000 -0.1966 0.0160 0.1478 0.0000
18 O :s 0.1549 -0.1864 -0.0000 -1.0453 0.0161 0.6879 0.0000
19 O :s 0.3422 0.0435 -0.0000 -1.1598 0.0216 0.2273 0.0000
20 O :s -0.2518 1.2022 0.0000 9.8840 0.8568 1.3386 -0.0000
21 O :pz 0.1096 0.6961 -0.0000 -0.0204 0.2565 -0.3086 0.0000
22 O :pz 0.5436 -0.2357 0.0000 0.1470 -0.1454 -1.3701 -0.0000
23 O :pz -2.0113 -0.4942 0.0000 -2.3777 -0.9659 0.1342 -0.0000
24 O :dxx 0.0460 0.0002 0.0034 -0.0918 -0.0014 0.0128 -0.0058
25 O :dyy 0.0460 0.0002 -0.0034 -0.0918 -0.0014 0.0128 0.0058
26 O :dzz 0.0146 0.0107 0.0000 -0.1107 -0.0004 0.0109 -0.0000
27 O :dxx 0.2348 0.0018 0.0417 -0.9126 -0.0209 0.2114 0.4956
28 O :dyy 0.2348 0.0018 -0.0417 -0.9126 -0.0209 0.2114 -0.4956
29 O :dzz 0.3009 0.1700 -0.0000 -0.9166 0.1357 0.2145 0.0000
30 O :fxxz -0.0381 0.0061 0.0004 -0.0108 0.0140 0.0563 -0.0025
31 O :fyyz -0.0381 0.0061 -0.0004 -0.0108 0.0140 0.0563 0.0025
32 O :fzzz -0.0456 -0.0009 0.0000 -0.0148 0.0001 0.0614 -0.0000
Orbital 15
1 C :s -0.3739
2 C :s -1.6389
3 C :s -0.8801
4 C :s 0.0567
5 C :pz 1.5370
6 C :pz -4.7973
7 C :pz -1.1360
8 C :dxx -0.1416
9 C :dyy -0.1416
10 C :dzz -0.1297
11 C :dxx -0.2589
12 C :dyy -0.2589
13 C :dzz -1.3120
14 C :fxxz 0.1571
15 C :fyyz 0.1571
16 C :fzzz 0.0535
17 O :s -0.2082
18 O :s -1.0212
19 O :s 0.2303
20 O :s 4.9154
21 O :pz -0.8783
22 O :pz 0.2969
23 O :pz -2.3261
24 O :dxx 0.0362
25 O :dyy 0.0362
26 O :dzz 0.0255
27 O :dxx -0.1144
28 O :dyy -0.1144
29 O :dzz 1.0067
30 O :fxxz -0.0524
31 O :fyyz -0.0524
32 O :fzzz -0.1055
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4207 -0.7366 0.2434 0.2804 -0.0915 4.4998 0.9886
2 C :px 0.0276 0.1677 1.6478 -0.2177 0.1183 -6.7719 -2.2983
3 C :px 0.0498 -0.5089 -1.4116 -0.8508 -0.4274 -0.4929 -0.4011
4 C :dxz -0.0247 0.0127 0.0124 0.0036 0.0196 0.0073 0.1726
5 C :dxz -0.0431 0.0050 -0.0071 -0.2945 -1.3213 0.0963 -1.0006
6 C :fxxx -0.0002 -0.0147 -0.1103 0.0187 -0.0097 0.4680 0.1176
7 C :fxyy -0.0002 -0.0147 -0.1103 0.0187 -0.0097 0.4680 0.1176
8 C :fxzz -0.0083 -0.0113 -0.1148 -0.0163 -0.0486 0.5148 0.1603
9 O :px -0.7996 0.5269 -0.0473 -0.2594 0.1382 0.1186 0.0784
10 O :px 0.0038 -0.1020 0.0469 -1.3535 0.4531 0.0294 -0.1152
11 O :px -0.0029 0.2908 0.0074 1.9038 0.5808 -0.2064 0.8967
12 O :dxz 0.0092 0.0061 -0.0087 0.0181 0.0295 0.0002 0.0006
13 O :dxz 0.0291 0.0062 -0.0385 -0.0498 -0.0469 0.2285 -1.2513
14 O :fxxx -0.0001 0.0082 -0.0051 0.0924 -0.0307 0.0013 0.0121
15 O :fxyy -0.0001 0.0082 -0.0051 0.0924 -0.0307 0.0013 0.0121
16 O :fxzz -0.0045 0.0077 0.0013 0.0998 -0.0155 0.0010 0.0240
Orbital 8 9 10 11
1 C :px 0.0000 -0.1466 -0.1512 -0.7818
2 C :px -0.0000 0.5684 0.4214 5.9177
3 C :px 0.0000 0.1170 0.3897 -0.5082
4 C :dxz 0.0000 0.7950 -0.7236 -0.1189
5 C :dxz 0.0000 -0.3674 0.8524 -0.1739
6 C :fxxx -0.2035 -0.0957 -0.1405 -0.8554
7 C :fxyy 0.6106 -0.0957 -0.1405 -0.8554
8 C :fxzz 0.0000 0.0369 0.4918 -1.0679
9 O :px -0.0000 -2.6804 -1.8589 -0.3048
10 O :px -0.0000 4.1086 2.6108 0.7305
11 O :px -0.0000 0.2675 -0.3440 0.1396
12 O :dxz 0.0000 -0.0285 -0.0114 0.0511
13 O :dxz -0.0000 0.3260 0.3890 -0.3528
14 O :fxxx -0.0078 -0.2998 -0.1778 -0.0456
15 O :fxyy 0.0233 -0.2998 -0.1778 -0.0456
16 O :fxzz -0.0000 -0.2430 -0.3018 -0.0768
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4207 -0.7366 0.2434 0.2804 -0.0915 4.4998 0.9886
2 C :py 0.0276 0.1677 1.6478 -0.2177 0.1183 -6.7719 -2.2983
3 C :py 0.0498 -0.5089 -1.4116 -0.8508 -0.4274 -0.4929 -0.4011
4 C :dyz -0.0247 0.0127 0.0124 0.0036 0.0196 0.0073 0.1726
5 C :dyz -0.0431 0.0050 -0.0071 -0.2945 -1.3213 0.0963 -1.0006
6 C :fxxy -0.0002 -0.0147 -0.1103 0.0187 -0.0097 0.4680 0.1176
7 C :fyyy -0.0002 -0.0147 -0.1103 0.0187 -0.0097 0.4680 0.1176
8 C :fyzz -0.0083 -0.0113 -0.1148 -0.0163 -0.0486 0.5148 0.1603
9 O :py -0.7996 0.5269 -0.0473 -0.2594 0.1382 0.1186 0.0784
10 O :py 0.0038 -0.1020 0.0469 -1.3535 0.4531 0.0294 -0.1152
11 O :py -0.0029 0.2908 0.0074 1.9038 0.5808 -0.2064 0.8967
12 O :dyz 0.0092 0.0061 -0.0087 0.0181 0.0295 0.0002 0.0006
13 O :dyz 0.0291 0.0062 -0.0385 -0.0498 -0.0469 0.2285 -1.2513
14 O :fxxy -0.0001 0.0082 -0.0051 0.0924 -0.0307 0.0013 0.0121
15 O :fyyy -0.0001 0.0082 -0.0051 0.0924 -0.0307 0.0013 0.0121
16 O :fyzz -0.0045 0.0077 0.0013 0.0998 -0.0155 0.0010 0.0240
Orbital 8 9 10 11
1 C :py 0.0000 -0.1466 -0.1512 -0.7818
2 C :py -0.0000 0.5684 0.4214 5.9177
3 C :py 0.0000 0.1170 0.3897 -0.5082
4 C :dyz -0.0000 0.7950 -0.7236 -0.1189
5 C :dyz 0.0000 -0.3674 0.8524 -0.1739
6 C :fxxy 0.6106 -0.0957 -0.1405 -0.8554
7 C :fyyy -0.2035 -0.0957 -0.1405 -0.8554
8 C :fyzz 0.0000 0.0369 0.4918 -1.0679
9 O :py -0.0000 -2.6804 -1.8589 -0.3048
10 O :py 0.0000 4.1086 2.6108 0.7305
11 O :py -0.0000 0.2675 -0.3440 0.1396
12 O :dyz 0.0000 -0.0285 -0.0114 0.0511
13 O :dyz -0.0000 0.3260 0.3890 -0.3528
14 O :fxxy 0.0233 -0.2998 -0.1778 -0.0456
15 O :fyyy -0.0078 -0.2998 -0.1778 -0.0456
16 O :fyzz -0.0000 -0.2430 -0.3018 -0.0768
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0297 0.0167 0.3952 1.1098 0.0985 0.0044
2 C :dxy 0.9892 -0.3588 -0.1088 -0.6154 0.0741 -0.1301
3 C :fxyz 0.0161 0.1277 0.9427 -0.3732 0.3529 -0.1503
4 O :dxy 0.0069 -0.0116 0.0059 0.0062 -0.1820 -1.1600
5 O :dxy 0.0834 0.9912 -0.4015 0.1874 -0.0445 0.6636
6 O :fxyz 0.0009 -0.0050 -0.0931 -0.0178 1.0223 -0.1964
Total CPU time used in SIRIUS : 0.41 seconds
Total wall time used in SIRIUS : 0.08 seconds
Date and time (Linux) : Wed Oct 9 15:20:17 2019
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6668
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3983
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -113.1269273577774470
Iter. 1: Coupled cluster CC2 energy : -113.1259157236891753
Iter. 2: Coupled cluster CC2 energy : -113.1354726576577292
Iter. 3: Coupled cluster CC2 energy : -113.1396045585420893
Iter. 4: Coupled cluster CC2 energy : -113.1393177868033177
Iter. 5: Coupled cluster CC2 energy : -113.1392587854960112
Iter. 6: Coupled cluster CC2 energy : -113.1392778297252590
Iter. 7: Coupled cluster CC2 energy : -113.1392776156824311
Iter. 8: Coupled cluster CC2 energy : -113.1392765857027172
Iter. 9: Coupled cluster CC2 energy : -113.1392765887094072
CC2 energy converged to within 0.10D-07 is -113.139276588709
Final 2-norm of the CC vector function: 3.69826479D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7551374225
Total MP2 energy: -113.1269273578
Total CC2 energy: -113.1392765887
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3377677281 9.1911274223
2 0.4444940777 12.0952991268
3 0.5297470185 14.4151496556
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.801508860636389
@@ 1 2 -112.694782511030070
@@ 1 3 -112.609529570168789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9619 %
Double Excitation Contribution : 4.0381 %
||T1||/||T2|| : 4.8749
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 | 82 | | -0.674492 |
| 3 3 | 1 1 | 97 | | 0.674492 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.078199 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.078199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.195920
Printed all double excitations greater than 0.040190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3898 %
Double Excitation Contribution : 6.6102 %
||T1||/||T2|| : 3.7587
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 | 55 | | 0.342713 |
| 2 2 | 1 1 | 82 | | 0.606623 |
| 3 3 | 1 1 | 97 | | 0.606623 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.083550 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.137745 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.083550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.193277
Printed all double excitations greater than 0.051421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2332 %
Double Excitation Contribution : 4.7668 %
||T1||/||T2|| : 4.4697
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 | 55 | | 0.877818 |
| 1 1 | 2 3 | 56 | | 0.237815 |
| 2 2 | 1 1 | 82 | | -0.223140 |
| 3 3 | 1 1 | 97 | | -0.223140 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.044107 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.067395 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.067395 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.054771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195175
Printed all double excitations greater than 0.043666
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2693415289 7.3291558270
2 0.2996078222 8.1527435622
3 0.4817528883 13.1091629376
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.869935059796106
@@ 1 2 -112.839668766507586
@@ 1 3 -112.657523700415823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9343 %
Double Excitation Contribution (+/-): 0.5621 % / 0.5035 %
||T1||/||T2|| : 9.6353
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 | 82 | | 0.677221 |
| 3 3 | 1 1 | 97 | | 0.677221 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.052323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7745 %
Double Excitation Contribution (+/-): 0.2538 % / 0.9717 %
||T1||/||T2|| : 8.9777
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 | 82 | | 0.680336 |
| 3 3 | 1 1 | 97 | | -0.680336 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.061402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6283 %
Double Excitation Contribution (+/-): 0.4306 % / 0.9411 %
||T1||/||T2|| : 8.4795
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 | 55 | | 0.965348 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.026156 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.033731 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.026156 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.033731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023424
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2919561492 7.9445309471
2 0.4896551066 13.3241932359
3 0.5708169469 15.5327192549
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.847320439554821
@@ 2 2 -112.649621482113957
@@ 2 3 -112.568459641837308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6541 %
Double Excitation Contribution : 4.3459 %
||T1||/||T2|| : 4.6915
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 | 31 | | 0.937202 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.049653 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.092261 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.041927 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.076084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7806 %
Double Excitation Contribution : 8.2194 %
||T1||/||T2|| : 3.3416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.912546 |
| 2 1 | 1 3 | 31 | | 0.199211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.082542 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.074342 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.132509 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.104225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.191604
Printed all double excitations greater than 0.057339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9586 %
Double Excitation Contribution : 5.0414 %
||T1||/||T2|| : 4.3400
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 | 46 | | 0.957680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.111246 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.062861 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.090758 |
| 2 1 1 1 | 9 12 2 3 | 24 66 | 5094 | 0.051475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044906
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2167479285 5.8980111599
2 0.4211037184 11.4588150728
3 0.5511284518 14.9969680510
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.922528660180902
@@ 2 2 -112.718172870340354
@@ 2 3 -112.588148136906625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1718 %
Double Excitation Contribution (+/-): 0.2324 % / 0.5958 %
||T1||/||T2|| : 10.9428
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 | 31 | | 0.960288 |
| 2 1 | 2 3 | 32 | | -0.238304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.021150 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.021103 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.028044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8468 %
Double Excitation Contribution (+/-): 0.6141 % / 1.5391 %
||T1||/||T2|| : 6.7411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.953148 |
| 2 1 | 2 2 | 17 | | -0.231461 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.042803 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.039637 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.044664 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.031441 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.030838 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.042382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4885 %
Double Excitation Contribution (+/-): 0.4374 % / 1.0741 %
||T1||/||T2|| : 8.0721
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 | 46 | | 0.969351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.049690 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | (-) 5079 | -0.026787 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.038113 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.044401 |
| 2 1 1 1 | 9 12 2 3 | 24 66 | (-) 5094 | -0.025365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024589
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
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 0.2919561492 7.9445309471
2 0.4896551066 13.3241932359
3 0.5708169469 15.5327192549
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.847320439554807
@@ 3 2 -112.649621482113957
@@ 3 3 -112.568459641837308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6541 %
Double Excitation Contribution : 4.3459 %
||T1||/||T2|| : 4.6915
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 | 31 | | 0.937202 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.049653 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.076084 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.041927 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.092261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7806 %
Double Excitation Contribution : 8.2194 %
||T1||/||T2|| : 3.3416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.912546 |
| 3 1 | 1 3 | 31 | | 0.199211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.074342 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.082542 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.104225 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.132509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.191604
Printed all double excitations greater than 0.057339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9586 %
Double Excitation Contribution : 5.0414 %
||T1||/||T2|| : 4.3400
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 | 52 | | 0.957680 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.090758 |
| 4 1 2 1 | 6 20 1 3 | 51 74 | 5745 | 0.051475 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.111246 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.062861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044906
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
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 0.2167479285 5.8980111599
2 0.4211037184 11.4588150728
3 0.5511284518 14.9969680510
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.922528660180902
@@ 3 2 -112.718172870340339
@@ 3 3 -112.588148136906639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1718 %
Double Excitation Contribution (+/-): 0.2324 % / 0.5958 %
||T1||/||T2|| : 10.9428
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 | 31 | | 0.960288 |
| 3 1 | 2 3 | 32 | | -0.238304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.028044 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.021150 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.021103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8468 %
Double Excitation Contribution (+/-): 0.6141 % / 1.5391 %
||T1||/||T2|| : 6.7411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.953148 |
| 3 1 | 2 2 | 17 | | -0.231461 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.044664 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.042803 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.042382 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.031441 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.039637 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.030838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4885 %
Double Excitation Contribution (+/-): 0.4374 % / 1.0741 %
||T1||/||T2|| : 8.0721
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 | 52 | | 0.969351 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.044401 |
| 4 1 2 1 | 6 20 1 3 | 51 74 | (-) 5745 | -0.025365 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.049690 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | (-) 5760 | -0.026787 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.038113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024589
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3260001968 8.8709166085
2 0.3377673219 9.1911163693
3 0.6890958445 18.7512517827
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.813276391879214
@@ 4 2 -112.801509266826855
@@ 4 3 -112.450180744190263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4396 %
Double Excitation Contribution : 4.5604 %
||T1||/||T2|| : 4.5747
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 | 34 | | 0.671377 |
| 3 2 | 1 1 | 19 | | -0.671367 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.069586 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.069588 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.069588 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.069586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6365 %
Double Excitation Contribution : 5.3635 %
||T1||/||T2|| : 4.2005
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 | 34 | | 0.669815 |
| 3 2 | 1 1 | 19 | | 0.669821 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.080861 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.074450 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.080860 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.074450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.194563
Printed all double excitations greater than 0.046318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0933 %
Double Excitation Contribution : 6.9067 %
||T1||/||T2|| : 3.6713
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 | 35 | | 0.663724 |
| 3 2 | 2 1 | 20 | | 0.663791 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.091373 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.095377 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.095366 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.091383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192970
Printed all double excitations greater than 0.052561
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2996063624 8.1527038385
2 0.3245777338 8.8322094194
3 0.6871895639 18.6993792484
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.839670226327755
@@ 4 2 -112.814698854948389
@@ 4 3 -112.452087024808009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7744 %
Double Excitation Contribution (+/-): 0.2539 % / 0.9717 %
||T1||/||T2|| : 8.9773
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 | 34 | | 0.680331 |
| 3 2 | 1 1 | 19 | | 0.680340 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.032315 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.029090 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.032311 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.029093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4840 %
Double Excitation Contribution (+/-): 0.2865 % / 1.2296 %
||T1||/||T2|| : 8.0599
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 | 34 | | 0.682133 |
| 3 2 | 1 1 | 19 | | -0.682117 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.038540 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.032031 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.038535 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.032035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.024625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8667 %
Double Excitation Contribution (+/-): 0.5331 % / 1.6002 %
||T1||/||T2|| : 6.7732
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 | 35 | | 0.680048 |
| 3 2 | 2 1 | 20 | | 0.680109 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.031728 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.044262 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.031733 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.046344 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.046339 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.044266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.029211
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -113.1392765887094072
Iter. 1: Coupled cluster CCSD energy : -113.1113625597654675
Iter. 2: Coupled cluster CCSD energy : -113.1222362721089070
Iter. 3: Coupled cluster CCSD energy : -113.1255392633904506
Iter. 4: Coupled cluster CCSD energy : -113.1257209574903158
Iter. 5: Coupled cluster CCSD energy : -113.1257504404441647
Iter. 6: Coupled cluster CCSD energy : -113.1257035844324292
Iter. 7: Coupled cluster CCSD energy : -113.1256885065192392
Iter. 8: Coupled cluster CCSD energy : -113.1256860990423689
Iter. 9: Coupled cluster CCSD energy : -113.1256847692505971
Iter. 10: Coupled cluster CCSD energy : -113.1256848652648017
Iter. 11: Coupled cluster CCSD energy : -113.1256846417943649
Iter. 12: Coupled cluster CCSD energy : -113.1256846311516000
Iter. 13: Coupled cluster CCSD energy : -113.1256846284525892
CCSD energy converged to within 0.10D-07 is -113.125684628453
Final 2-norm of the CC vector function: 1.53787108D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7551374225
Total RSTAR energy: -113.1392765887
Total CCSD energy: -113.1256846285
+--------------------------------------------+
! 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: 13665
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 0.3157750595 8.5926764681
2 0.4602370090 12.5236860785
3 0.5360023123 14.5853648563
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.809909568946452
@@ 1 2 -112.665447619490692
@@ 1 3 -112.589682316195706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7831 %
Double Excitation Contribution : 6.2169 %
||T1||/||T2|| : 3.8840
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 | 82 | | -0.665313 |
| 3 3 | 1 1 | 97 | | 0.665313 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.100671 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.054981 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.100671 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.054981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.193683
Printed all double excitations greater than 0.049868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9124 %
Double Excitation Contribution : 7.0876 %
||T1||/||T2|| : 3.6207
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 | 55 | | 0.403824 |
| 2 2 | 1 1 | 82 | | 0.584072 |
| 3 3 | 1 1 | 97 | | 0.584072 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.089118 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.095137 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.089118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.192782
Printed all double excitations greater than 0.053245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1956 %
Double Excitation Contribution : 6.8044 %
||T1||/||T2|| : 3.7009
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 | 55 | | 0.823337 |
| 1 1 | 2 3 | 56 | | 0.266450 |
| 2 2 | 1 1 | 82 | | -0.276689 |
| 3 3 | 1 1 | 97 | | -0.276689 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.058198 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.054917 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.053035 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.058198 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.054917 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.053035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.193076
Printed all double excitations greater than 0.052170
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.2519128632 6.8548977074
2 0.2838755767 7.7246473851
3 0.4843589184 13.1800766243
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.873771765273872
@@ 1 2 -112.841809051764585
@@ 1 3 -112.641325710047127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8699 %
Double Excitation Contribution (+/-): 0.5203 % / 0.6099 %
||T1||/||T2|| : 9.3533
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 | 82 | | 0.676337 |
| 3 3 | 1 1 | 97 | | 0.676337 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.050019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6087 %
Double Excitation Contribution (+/-): 0.1821 % / 1.2092 %
||T1||/||T2|| : 8.4188
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 | 82 | | 0.679016 |
| 3 3 | 1 1 | 97 | | -0.679016 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.067927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2398 %
Double Excitation Contribution (+/-): 0.2989 % / 1.4613 %
||T1||/||T2|| : 7.4706
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 | 55 | | 0.963682 |
| 1 1 | 4 3 | 58 | | 0.199898 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.031695 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.033573 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.029705 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.031695 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.033573 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.029705 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.027959 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.027959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198232
Printed all double excitations greater than 0.026535
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2896562600 7.8819477807
2 0.4813100786 13.0971134727
3 0.5646157641 15.3639764886
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.836028368416493
@@ 2 2 -112.644374549859123
@@ 2 3 -112.561068864326643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6301 %
Double Excitation Contribution : 5.3699 %
||T1||/||T2|| : 4.1979
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 | 31 | | 0.934590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.047982 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.098709 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.056532 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.066170 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.052803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.194556
Printed all double excitations greater than 0.046346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8124 %
Double Excitation Contribution : 17.1876 %
||T1||/||T2|| : 2.1950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.872091 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.277213 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.139542 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.143857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.182003
Printed all double excitations greater than 0.082916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7763 %
Double Excitation Contribution : 6.2237 %
||T1||/||T2|| : 3.8817
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 | 46 | | 0.954446 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.122783 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.070346 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.075261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193676
Printed all double excitations greater than 0.049895
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.2129164725 5.7937519382
2 0.4210647834 11.4577555970
3 0.5429386663 14.7741126504
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.912768155938878
@@ 2 2 -112.704619845101831
@@ 2 3 -112.582745962179231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9410 %
Double Excitation Contribution (+/-): 0.1830 % / 0.8759 %
||T1||/||T2|| : 9.6661
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 | 31 | | 0.957112 |
| 2 1 | 2 3 | 32 | | -0.245170 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029759 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.026688 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.027510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6110 %
Double Excitation Contribution (+/-): 0.3700 % / 2.0190 %
||T1||/||T2|| : 6.3920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.949597 |
| 2 1 | 2 2 | 17 | | -0.230344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.042396 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.032837 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.065758 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.046875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2523 %
Double Excitation Contribution (+/-): 0.2864 % / 1.4613 %
||T1||/||T2|| : 7.4980
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 | 46 | | 0.969915 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.056630 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | (-) 5079 | -0.029515 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.039010 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.031713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026440
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2896562600 7.8819477807
2 0.4813100786 13.0971134727
3 0.5646157641 15.3639764886
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.836028368416493
@@ 3 2 -112.644374549859123
@@ 3 3 -112.561068864326643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6301 %
Double Excitation Contribution : 5.3699 %
||T1||/||T2|| : 4.1979
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 | 31 | | 0.934590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.047982 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.066170 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.056532 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.098709 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.052803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.194556
Printed all double excitations greater than 0.046346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8124 %
Double Excitation Contribution : 17.1876 %
||T1||/||T2|| : 2.1950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.872091 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.139542 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.277213 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.143857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.182003
Printed all double excitations greater than 0.082916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7763 %
Double Excitation Contribution : 6.2237 %
||T1||/||T2|| : 3.8817
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 | 52 | | 0.954446 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.075261 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.122783 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.070346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193676
Printed all double excitations greater than 0.049895
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.2129164725 5.7937519382
2 0.4210647834 11.4577555970
3 0.5429386663 14.7741126504
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.912768155938892
@@ 3 2 -112.704619845101845
@@ 3 3 -112.582745962179231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9410 %
Double Excitation Contribution (+/-): 0.1830 % / 0.8759 %
||T1||/||T2|| : 9.6661
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 | 31 | | 0.957112 |
| 3 1 | 2 3 | 32 | | -0.245170 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029759 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.026688 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.027510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6110 %
Double Excitation Contribution (+/-): 0.3700 % / 2.0190 %
||T1||/||T2|| : 6.3920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.949597 |
| 3 1 | 2 2 | 17 | | -0.230344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.032837 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.042396 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.065758 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.046875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2523 %
Double Excitation Contribution (+/-): 0.2864 % / 1.4613 %
||T1||/||T2|| : 7.4980
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 | 52 | | 0.969915 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.039010 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.031713 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.056630 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | (-) 5760 | -0.029515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026440
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.3108204378 8.4578543530
2 0.3157742523 8.5926545042
3 0.6748832069 18.3645062402
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.814864190663911
@@ 4 2 -112.809910376107638
@@ 4 3 -112.450801421538799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0744 %
Double Excitation Contribution : 5.9256 %
||T1||/||T2|| : 3.9845
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 | 34 | | 0.665580 |
| 3 2 | 1 1 | 19 | | -0.665571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.083222 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.083223 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.083224 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.083223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.193984
Printed all double excitations greater than 0.048685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5667 %
Double Excitation Contribution : 8.4333 %
||T1||/||T2|| : 3.2951
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 | 34 | | 0.657409 |
| 3 2 | 1 1 | 19 | | 0.657409 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.072427 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.104959 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.094003 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.104959 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.094003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.191381
Printed all double excitations greater than 0.058080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9355 %
Double Excitation Contribution : 96.0645 %
||T1||/||T2|| : 0.2024
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 | 34 | | 0.053101 |
| 3 2 | 1 1 | 19 | | 0.053090 |
| 4 1 | 1 3 | 13 | | 0.167563 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.876480 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.214359 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.214356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.039676
Printed all double excitations greater than 0.196025
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.2838767235 7.7246785916
2 0.3041272970 8.2757247284
3 0.6348978836 17.2764502441
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.841807904945171
@@ 4 2 -112.821557331417608
@@ 4 3 -112.490786744875805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6088 %
Double Excitation Contribution (+/-): 0.1821 % / 1.2091 %
||T1||/||T2|| : 8.4189
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 | 34 | | 0.679013 |
| 3 2 | 1 1 | 19 | | 0.679013 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038408 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.029519 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.038408 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.029519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9116 %
Double Excitation Contribution (+/-): 0.1956 % / 1.8928 %
||T1||/||T2|| : 6.8472
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 | 34 | | 0.679128 |
| 3 2 | 1 1 | 19 | | -0.679128 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.037525 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.049441 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.034586 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.049441 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.034586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197901
Printed all double excitations greater than 0.028902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6020 %
Double Excitation Contribution (+/-): 7.0027 % / 91.3952 %
||T1||/||T2|| : 0.1276
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 | 34 | | 0.086657 |
| 3 2 | 1 1 | 19 | | -0.086657 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.233991 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.840842 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.222205 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.222205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.025314
Printed all double excitations greater than 0.198391
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -113.1256846284525892
Iter. 1: Coupled cluster CC3 energy : -113.1497721386363082
Iter. 2: Coupled cluster CC3 energy : -113.1475488146049315
Iter. 3: Coupled cluster CC3 energy : -113.1483065386066755
Iter. 4: Coupled cluster CC3 energy : -113.1486045639126274
Iter. 5: Coupled cluster CC3 energy : -113.1485889043339768
Iter. 6: Coupled cluster CC3 energy : -113.1485987642517586
Iter. 7: Coupled cluster CC3 energy : -113.1486011969852257
Iter. 8: Coupled cluster CC3 energy : -113.1486010137141420
Iter. 9: Coupled cluster CC3 energy : -113.1486010067997654
CC3 energy converged to within 0.10D-07 is -113.148601006800
Final 2-norm of the CC vector function: 1.87044293D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7551374225
Total RSTAR energy: -113.1256846285
Total CC3 energy: -113.1486010068
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.536002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3166586857 8.6167211603
2 0.4536809204 12.3452858334
3 0.5245952967 14.2749641728
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.831942321088334
@@ 1 2 -112.694920086412509
@@ 1 3 -112.624005710117387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1064 %
Double Excitation Contribution : 7.8936 %
||T1||/||T2|| : 3.4159
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 | 82 | | -0.659766 |
| 3 3 | 1 1 | 97 | | 0.659766 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.118057 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.066748 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.118057 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.066748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.191944
Printed all double excitations greater than 0.056191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4535 %
Double Excitation Contribution : 10.5465 %
||T1||/||T2|| : 2.9124
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 | 55 | | 0.436788 |
| 2 2 | 1 1 | 82 | | 0.558381 |
| 3 3 | 1 1 | 97 | | 0.558381 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.113368 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.129838 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.113368 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.072667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.189160
Printed all double excitations greater than 0.064951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7258 %
Double Excitation Contribution : 9.2742 %
||T1||/||T2|| : 3.1277
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 | 55 | | 0.815883 |
| 1 1 | 2 3 | 56 | | 0.282237 |
| 2 2 | 1 1 | 82 | | -0.261201 |
| 3 3 | 1 1 | 97 | | -0.261201 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.067469 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.066055 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.063008 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.067469 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.066055 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.063008 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.064383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.190500
Printed all double excitations greater than 0.060907
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316694 8.617676
2 0.453677 12.345174
3 0.524656 14.276608
Converged root to diff. -0.000060 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.623945295078585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1177 %
Double Excitation Contribution : 7.8823 %
||T1||/||T2|| : 3.4186
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 | 82 | | -0.659807 |
| 3 3 | 1 1 | 97 | | 0.659807 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.117933 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.066666 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.117933 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.066666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.191956
Printed all double excitations greater than 0.056151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4822 %
Double Excitation Contribution : 10.5178 %
||T1||/||T2|| : 2.9168
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 | 55 | | 0.436117 |
| 2 2 | 1 1 | 82 | | 0.558752 |
| 3 3 | 1 1 | 97 | | 0.558752 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.113187 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.129464 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.113187 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.072620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.189190
Printed all double excitations greater than 0.064862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7432 %
Double Excitation Contribution : 9.2568 %
||T1||/||T2|| : 3.1310
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 | 55 | | 0.816203 |
| 1 1 | 2 3 | 56 | | 0.282163 |
| 2 2 | 1 1 | 82 | | -0.260937 |
| 3 3 | 1 1 | 97 | | -0.260937 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.067410 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.066045 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.062980 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.067410 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.066045 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.062980 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.064082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190518
Printed all double excitations greater than 0.060850
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316915 8.623700
2 0.453678 12.345212
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.694922784164461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1911 %
Double Excitation Contribution : 7.8089 %
||T1||/||T2|| : 3.4360
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 | 82 | | -0.660071 |
| 3 3 | 1 1 | 97 | | 0.660071 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.117100 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.066168 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.117100 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.066168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.192032
Printed all double excitations greater than 0.055889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6611 %
Double Excitation Contribution : 10.3389 %
||T1||/||T2|| : 2.9449
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 | 55 | | 0.432140 |
| 2 2 | 1 1 | 82 | | 0.561037 |
| 3 3 | 1 1 | 97 | | 0.561037 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.112101 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.127368 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.112101 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.072195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.189379
Printed all double excitations greater than 0.064308
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317315 8.634586
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317315 8.634573
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.831286275968750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3161 %
Double Excitation Contribution : 7.6839 %
||T1||/||T2|| : 3.4661
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 | 82 | | -0.660519 |
| 3 3 | 1 1 | 97 | | 0.660519 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.115688 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.065309 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.115688 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.065309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.192162
Printed all double excitations greater than 0.055440
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.484359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2581728123 7.0252395882
2 0.2881003908 7.8396104249
3 0.4733239572 12.8798000556
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.890428194493524
@@ 1 2 -112.860500616007371
@@ 1 3 -112.675277049582476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5136 %
Double Excitation Contribution (+/-): 0.7824 % / 0.7040 %
||T1||/||T2|| : 8.1412
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 | 82 | | 0.675733 |
| 3 3 | 1 1 | 97 | | 0.675733 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.065625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1367 %
Double Excitation Contribution (+/-): 0.2070 % / 1.6564 %
||T1||/||T2|| : 7.2572
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 | 82 | | 0.677851 |
| 3 3 | 1 1 | 97 | | -0.677851 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.085903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7316 %
Double Excitation Contribution (+/-): 0.3639 % / 1.9044 %
||T1||/||T2|| : 6.5639
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 | 55 | | 0.962251 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.036307 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.039289 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.034923 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.036307 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.039289 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.034923 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.035515 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.035515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.030122
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258169 7.025145
2 0.288111 7.839897
3 0.473402 12.881929
Converged root to diff. -0.000078 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.675198826784097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5159 %
Double Excitation Contribution (+/-): 0.7806 % / 0.7035 %
||T1||/||T2|| : 8.1474
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 | 82 | | 0.675740 |
| 3 3 | 1 1 | 97 | | 0.675740 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.065526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1394 %
Double Excitation Contribution (+/-): 0.2068 % / 1.6538 %
||T1||/||T2|| : 7.2627
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 | 82 | | 0.677858 |
| 3 3 | 1 1 | 97 | | -0.677858 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.085803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198131
Printed all double excitations greater than 0.027281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7332 %
Double Excitation Contribution (+/-): 0.3635 % / 1.9033 %
||T1||/||T2|| : 6.5662
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 | 55 | | 0.962264 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.036279 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.039285 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.034909 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.036279 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.039285 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.034909 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.035506 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.035506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030112
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258077 7.022644
2 0.288256 7.843842
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258078 7.022654
2 0.288256 7.843849
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.860344835138534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5562 %
Double Excitation Contribution (+/-): 0.7449 % / 0.6989 %
||T1||/||T2|| : 8.2620
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 | 82 | | 0.675857 |
| 3 3 | 1 1 | 97 | | 0.675857 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.063400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1917 %
Double Excitation Contribution (+/-): 0.2054 % / 1.6029 %
||T1||/||T2|| : 7.3689
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 | 82 | | 0.678029 |
| 3 3 | 1 1 | 97 | | -0.678029 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.083636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026895
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258072 7.022509
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.890528553066758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5619 %
Double Excitation Contribution (+/-): 0.7399 % / 0.6981 %
||T1||/||T2|| : 8.2788
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 | 82 | | 0.675878 |
| 3 3 | 1 1 | 97 | | 0.675878 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.063100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023984
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.564616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2853830152 7.7656668741
2 0.4617034286 12.5635893877
3 0.5643565915 15.3569240434
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.863217991580825
@@ 2 2 -112.686897578161577
@@ 2 3 -112.584244415274981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9375 %
Double Excitation Contribution : 7.0625 %
||T1||/||T2|| : 3.6276
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 | 31 | | 0.930696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.120542 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061631 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.084725 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.066280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.192808
Printed all double excitations greater than 0.053151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9613 %
Double Excitation Contribution : 32.0387 %
||T1||/||T2|| : 1.4564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.791738 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.387952 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.200447 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.218650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.164877
Printed all double excitations greater than 0.113205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2119 %
Double Excitation Contribution : 9.7881 %
||T1||/||T2|| : 3.0359
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 | 46 | | 0.938382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.146522 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.074841 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.091520 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.086589 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.088298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.189960
Printed all double excitations greater than 0.062572
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.564357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285384 7.765701
2 0.461706 12.563673
3 0.564357 15.356927
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.584244290691373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9375 %
Double Excitation Contribution : 7.0625 %
||T1||/||T2|| : 3.6276
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 | 31 | | 0.930695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.120543 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061631 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.084725 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.066279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.192808
Printed all double excitations greater than 0.053151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9613 %
Double Excitation Contribution : 32.0387 %
||T1||/||T2|| : 1.4564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.791737 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.387952 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.200447 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.218650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.164877
Printed all double excitations greater than 0.113205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2118 %
Double Excitation Contribution : 9.7882 %
||T1||/||T2|| : 3.0359
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 | 46 | | 0.938382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.146521 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.074841 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.091520 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.086589 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.088299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.189960
Printed all double excitations greater than 0.062572
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.461706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285913 7.780088
2 0.462876 12.595486
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.462876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285908 7.779943
2 0.462862 12.595124
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.685738706875128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0179 %
Double Excitation Contribution : 6.9821 %
||T1||/||T2|| : 3.6500
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 | 31 | | 0.930822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.119394 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061460 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.083601 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.066020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.6828 %
Double Excitation Contribution : 31.3172 %
||T1||/||T2|| : 1.4809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.795815 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.383746 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.197242 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.216490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.165750
Printed all double excitations greater than 0.111923
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286726 7.802202
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286723 7.802119
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.861878406214217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1382 %
Double Excitation Contribution : 6.8618 %
||T1||/||T2|| : 3.6842
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 | 31 | | 0.931026 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.117680 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061179 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.081970 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.065613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.193016
Printed all double excitations greater than 0.052390
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.542939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2092900564 5.6950721349
2 0.4157656828 11.3135597372
3 0.5051558024 13.7459886245
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.939310950441325
@@ 2 2 -112.732835323955371
@@ 2 3 -112.643445204417333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5732 %
Double Excitation Contribution (+/-): 0.2464 % / 1.1803 %
||T1||/||T2|| : 8.3120
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 | 31 | | 0.957600 |
| 2 1 | 2 3 | 32 | | -0.234701 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.036918 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.036372 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.037810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0213 %
Double Excitation Contribution (+/-): 0.7975 % / 4.1812 %
||T1||/||T2|| : 4.3687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.934875 |
| 2 1 | 2 2 | 17 | | -0.227141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.063446 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.051630 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.055945 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.107562 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.087694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194958
Printed all double excitations greater than 0.044626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2907 %
Double Excitation Contribution (+/-): 13.6036 % / 71.1057 %
||T1||/||T2|| : 0.4249
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 | 46 | | -0.101168 |
| 1 2 | 2 1 | 47 | | -0.086505 |
| 1 2 | 5 1 | 50 | | -0.088687 |
| 2 1 | 1 2 | 16 | | -0.271425 |
| 2 1 | 1 3 | 31 | | -0.149024 |
| 2 1 | 2 3 | 32 | | -0.092560 |
| 4 3 | 1 1 | 73 | | -0.088687 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.460967 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.334415 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.610194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9135
Printed all single excitations greater than 0.078207
Printed all double excitations greater than 0.184075
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209507 5.700966
2 0.415932 11.318090
3 0.506127 13.772418
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209503 5.700854
2 0.415938 11.318245
3 0.506104 13.771794
Converged root to diff. 0.000023 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.642496856288062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5787 %
Double Excitation Contribution (+/-): 0.2455 % / 1.1759 %
||T1||/||T2|| : 8.3281
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 | 31 | | 0.957606 |
| 2 1 | 2 3 | 32 | | -0.234858 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.036799 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.036283 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.037666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0959 %
Double Excitation Contribution (+/-): 0.7818 % / 4.1223 %
||T1||/||T2|| : 4.4035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.935359 |
| 2 1 | 2 2 | 17 | | -0.227168 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.062821 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.051007 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.055195 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.106643 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.086932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195034
Printed all double excitations greater than 0.044290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2381 %
Double Excitation Contribution (+/-): 13.6084 % / 71.1535 %
||T1||/||T2|| : 0.4240
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 | 46 | | -0.104086 |
| 1 2 | 2 1 | 47 | | -0.087451 |
| 1 2 | 5 1 | 50 | | -0.088907 |
| 2 1 | 1 2 | 16 | | -0.268669 |
| 2 1 | 1 3 | 31 | | -0.148788 |
| 2 1 | 2 3 | 32 | | -0.093579 |
| 4 3 | 1 1 | 73 | | -0.088907 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.460810 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.334434 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.610395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9133
Printed all single excitations greater than 0.078072
Printed all double excitations greater than 0.184132
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209990 5.714107
2 0.416302 11.328158
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209988 5.714070
2 0.416304 11.328217
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.732296683015008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5911 %
Double Excitation Contribution (+/-): 0.2435 % / 1.1654 %
||T1||/||T2|| : 8.3654
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 | 31 | | 0.957614 |
| 2 1 | 2 3 | 32 | | -0.235239 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.036522 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.036039 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.037330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2573 %
Double Excitation Contribution (+/-): 0.7498 % / 3.9930 %
||T1||/||T2|| : 4.4816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.936417 |
| 2 1 | 2 2 | 17 | | -0.227186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.061501 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.049693 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.053650 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.104528 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.085230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195200
Printed all double excitations greater than 0.043556
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210974 5.740900
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210971 5.740818
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.937629826602901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6165 %
Double Excitation Contribution (+/-): 0.2394 % / 1.1441 %
||T1||/||T2|| : 8.4429
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 | 31 | | 0.957621 |
| 2 1 | 2 3 | 32 | | -0.236000 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.035963 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.035568 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.036649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023524
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.564616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2853830152 7.7656668741
2 0.4617034286 12.5635893877
3 0.5643565915 15.3569240434
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.863217991580825
@@ 3 2 -112.686897578161577
@@ 3 3 -112.584244415274981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9375 %
Double Excitation Contribution : 7.0625 %
||T1||/||T2|| : 3.6276
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 | 31 | | 0.930696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.084725 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061631 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.120542 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.066280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.192808
Printed all double excitations greater than 0.053151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9613 %
Double Excitation Contribution : 32.0387 %
||T1||/||T2|| : 1.4564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.791738 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.200447 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.387952 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.218650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.164877
Printed all double excitations greater than 0.113205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2119 %
Double Excitation Contribution : 9.7881 %
||T1||/||T2|| : 3.0359
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 | 52 | | 0.938382 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.091520 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.146522 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.074841 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.088298 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.086589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.189960
Printed all double excitations greater than 0.062572
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.564357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285384 7.765701
2 0.461706 12.563673
3 0.564357 15.356927
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.584244290691373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9375 %
Double Excitation Contribution : 7.0625 %
||T1||/||T2|| : 3.6276
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 | 31 | | 0.930695 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.084725 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061631 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.120543 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.066279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.192808
Printed all double excitations greater than 0.053151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9613 %
Double Excitation Contribution : 32.0387 %
||T1||/||T2|| : 1.4564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.791737 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.200447 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.387952 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.218650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.164877
Printed all double excitations greater than 0.113205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2118 %
Double Excitation Contribution : 9.7882 %
||T1||/||T2|| : 3.0359
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 | 52 | | 0.938382 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.091520 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.146521 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.074841 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.088299 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.086589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.189960
Printed all double excitations greater than 0.062572
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.461706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285913 7.780088
2 0.462876 12.595486
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.462876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285908 7.779943
2 0.462862 12.595124
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.685738706875114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0179 %
Double Excitation Contribution : 6.9821 %
||T1||/||T2|| : 3.6500
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 | 31 | | 0.930822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.083601 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061460 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.119394 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.066020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.6828 %
Double Excitation Contribution : 31.3172 %
||T1||/||T2|| : 1.4809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.795815 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.197242 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.383746 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.216490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.165750
Printed all double excitations greater than 0.111923
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286726 7.802202
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286723 7.802119
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.861878406214217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1382 %
Double Excitation Contribution : 6.8618 %
||T1||/||T2|| : 3.6842
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 | 31 | | 0.931026 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.081970 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061179 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.117680 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.065613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.193016
Printed all double excitations greater than 0.052390
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.542939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2092900564 5.6950721349
2 0.4157656828 11.3135597372
3 0.5051558024 13.7459886245
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.939310950441325
@@ 3 2 -112.732835323955371
@@ 3 3 -112.643445204417333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5732 %
Double Excitation Contribution (+/-): 0.2464 % / 1.1803 %
||T1||/||T2|| : 8.3120
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 | 31 | | 0.957600 |
| 3 1 | 2 3 | 32 | | -0.234701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.036918 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.036372 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.037810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0213 %
Double Excitation Contribution (+/-): 0.7975 % / 4.1812 %
||T1||/||T2|| : 4.3687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.934875 |
| 3 1 | 2 2 | 17 | | -0.227141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.051630 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.063446 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.107562 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.055945 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.087694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194958
Printed all double excitations greater than 0.044626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2907 %
Double Excitation Contribution (+/-): 13.6036 % / 71.1057 %
||T1||/||T2|| : 0.4249
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 | 52 | | -0.101168 |
| 1 3 | 2 1 | 53 | | -0.086505 |
| 1 3 | 5 1 | 56 | | 0.088687 |
| 3 1 | 1 2 | 16 | | -0.271425 |
| 3 1 | 1 3 | 31 | | -0.149024 |
| 3 1 | 2 3 | 32 | | -0.092560 |
| 4 2 | 1 1 | 46 | | -0.088687 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.460967 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.334415 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.610194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9135
Printed all single excitations greater than 0.078207
Printed all double excitations greater than 0.184075
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209507 5.700966
2 0.415932 11.318090
3 0.506127 13.772418
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209503 5.700854
2 0.415938 11.318245
3 0.506104 13.771794
Converged root to diff. 0.000023 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.642496856288062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5787 %
Double Excitation Contribution (+/-): 0.2455 % / 1.1759 %
||T1||/||T2|| : 8.3281
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 | 31 | | 0.957606 |
| 3 1 | 2 3 | 32 | | -0.234858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.036799 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.036283 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.037666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0959 %
Double Excitation Contribution (+/-): 0.7818 % / 4.1223 %
||T1||/||T2|| : 4.4035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.935359 |
| 3 1 | 2 2 | 17 | | -0.227168 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.051007 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.062821 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.106643 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.055195 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.086932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195034
Printed all double excitations greater than 0.044290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2381 %
Double Excitation Contribution (+/-): 13.6084 % / 71.1535 %
||T1||/||T2|| : 0.4240
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 | 52 | | -0.104086 |
| 1 3 | 2 1 | 53 | | -0.087451 |
| 1 3 | 5 1 | 56 | | 0.088907 |
| 3 1 | 1 2 | 16 | | -0.268669 |
| 3 1 | 1 3 | 31 | | -0.148788 |
| 3 1 | 2 3 | 32 | | -0.093579 |
| 4 2 | 1 1 | 46 | | -0.088907 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.460810 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.334434 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.610395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9133
Printed all single excitations greater than 0.078072
Printed all double excitations greater than 0.184132
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209990 5.714107
2 0.416302 11.328158
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209988 5.714070
2 0.416304 11.328217
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.732296683015008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5911 %
Double Excitation Contribution (+/-): 0.2435 % / 1.1654 %
||T1||/||T2|| : 8.3654
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 | 31 | | 0.957614 |
| 3 1 | 2 3 | 32 | | -0.235239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.036522 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.036039 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.037330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2573 %
Double Excitation Contribution (+/-): 0.7498 % / 3.9930 %
||T1||/||T2|| : 4.4816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.936417 |
| 3 1 | 2 2 | 17 | | -0.227186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.049693 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.061501 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.104528 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.053650 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.085230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195200
Printed all double excitations greater than 0.043556
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210974 5.740900
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210971 5.740818
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.937629826602901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6165 %
Double Excitation Contribution (+/-): 0.2394 % / 1.1441 %
||T1||/||T2|| : 8.4429
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 | 31 | | 0.957621 |
| 3 1 | 2 3 | 32 | | -0.236000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.035963 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.035568 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.036649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023524
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.674883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3117826847 8.4840384247
2 0.3161935206 8.6040633744
3 0.5799617265 15.7815613677
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.836818322051585
@@ 4 2 -112.832407486176407
@@ 4 3 -112.568639280270673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7291 %
Double Excitation Contribution : 8.2709 %
||T1||/||T2|| : 3.3303
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 | 34 | | 0.657511 |
| 3 2 | 1 1 | 19 | | -0.657511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.105133 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.105133 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.105133 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.105133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.191551
Printed all double excitations greater than 0.057518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8717 %
Double Excitation Contribution : 11.1283 %
||T1||/||T2|| : 2.8260
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 | 34 | | 0.648078 |
| 3 2 | 1 1 | 19 | | 0.648078 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.090579 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.124296 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.111464 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.124296 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.111464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.188544
Printed all double excitations greater than 0.066718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1065 %
Double Excitation Contribution : 97.8935 %
||T1||/||T2|| : 0.1467
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 | 34 | | 0.054715 |
| 3 2 | 1 1 | 19 | | 0.054715 |
| 4 1 | 1 2 | 7 | | -0.034158 |
| 4 1 | 1 3 | 13 | | 0.113224 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.872601 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.200389 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.200389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.029027
Printed all double excitations greater than 0.197882
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312005 8.490082
2 0.316517 8.612860
3 0.583308 15.872607
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311996 8.489837
2 0.316505 8.612540
3 0.583194 15.869510
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311996 8.489845
2 0.316505 8.612551
3 0.583198 15.869615
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.565403374314570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8799 %
Double Excitation Contribution : 8.1201 %
||T1||/||T2|| : 3.3638
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 | 34 | | 0.658051 |
| 3 2 | 1 1 | 19 | | -0.658051 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.103729 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.103729 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.103729 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.103729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.191708
Printed all double excitations greater than 0.056992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0450 %
Double Excitation Contribution : 10.9550 %
||T1||/||T2|| : 2.8510
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 | 34 | | 0.648710 |
| 3 2 | 1 1 | 19 | | 0.648710 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.089550 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.123005 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.110306 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.123005 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.110306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.188727
Printed all double excitations greater than 0.066197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1233 %
Double Excitation Contribution : 97.8767 %
||T1||/||T2|| : 0.1473
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 | 34 | | 0.053981 |
| 3 2 | 1 1 | 19 | | 0.053981 |
| 4 1 | 1 2 | 7 | | -0.034340 |
| 4 1 | 1 3 | 13 | | 0.114666 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.872735 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.201156 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.201156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.029143
Printed all double excitations greater than 0.197865
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312590 8.505998
2 0.317315 8.634577
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312588 8.505949
2 0.317313 8.634515
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.831288427119318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2150 %
Double Excitation Contribution : 7.7850 %
||T1||/||T2|| : 3.4417
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 | 34 | | 0.659263 |
| 3 2 | 1 1 | 19 | | -0.659263 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.100580 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.100580 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.100580 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.100580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.192057
Printed all double excitations greater than 0.055803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4365 %
Double Excitation Contribution : 10.5635 %
||T1||/||T2|| : 2.9097
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 | 34 | | 0.650138 |
| 3 2 | 1 1 | 19 | | 0.650138 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.087128 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.120064 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.107690 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.120064 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.107690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.189142
Printed all double excitations greater than 0.065003
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312598 8.506228
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.836002875526376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2183 %
Double Excitation Contribution : 7.7817 %
||T1||/||T2|| : 3.4425
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 | 34 | | 0.659275 |
| 3 2 | 1 1 | 19 | | -0.659275 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.100552 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.100552 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.100552 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.100552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.192061
Printed all double excitations greater than 0.055791
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.634898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2880013573 7.8369155862
2 0.3052127522 8.3052614663
3 0.5361388823 14.5890811167
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.860599649509524
@@ 4 2 -112.843388254583786
@@ 4 3 -112.612462124478540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0839 %
Double Excitation Contribution (+/-): 0.2082 % / 1.7079 %
||T1||/||T2|| : 7.1546
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 | 34 | | 0.677670 |
| 3 2 | 1 1 | 19 | | 0.677670 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.049753 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.038318 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.049753 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.038318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198075
Printed all double excitations greater than 0.027685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1690 %
Double Excitation Contribution (+/-): 0.2339 % / 2.5970 %
||T1||/||T2|| : 5.8586
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 | 34 | | 0.676979 |
| 3 2 | 1 1 | 19 | | -0.676979 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.048560 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.060475 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.042123 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.060475 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.042123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5857 %
Double Excitation Contribution (+/-): 8.0417 % / 89.3726 %
||T1||/||T2|| : 0.1629
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 | 34 | | 0.109102 |
| 3 2 | 1 1 | 19 | | -0.109102 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.253135 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.815466 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.208625 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.208625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.032160
Printed all double excitations greater than 0.197397
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288060 7.838518
2 0.305475 8.312398
3 0.539757 14.687527
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288069 7.838761
2 0.305481 8.312558
3 0.539629 14.684063
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288069 7.838752
2 0.305481 8.312553
3 0.539634 14.684185
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.608967113839341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1196 %
Double Excitation Contribution (+/-): 0.2073 % / 1.6731 %
||T1||/||T2|| : 7.2235
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 | 34 | | 0.677785 |
| 3 2 | 1 1 | 19 | | 0.677785 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.048987 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.037622 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.048987 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.037622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198111
Printed all double excitations greater than 0.027426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2193 %
Double Excitation Contribution (+/-): 0.2324 % / 2.5484 %
||T1||/||T2|| : 5.9128
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 | 34 | | 0.677148 |
| 3 2 | 1 1 | 19 | | -0.677148 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.047898 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.059713 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.041478 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.059713 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.041478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197200
Printed all double excitations greater than 0.033351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5126 %
Double Excitation Contribution (+/-): 8.0121 % / 89.4754 %
||T1||/||T2|| : 0.1605
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 | 34 | | 0.107601 |
| 3 2 | 1 1 | 19 | | -0.107601 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.252618 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.816402 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.209396 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.209396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9172
Printed all single excitations greater than 0.031702
Printed all double excitations greater than 0.197471
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.305481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288246 7.843585
2 0.306052 8.328096
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288247 7.843613
2 0.306053 8.328117
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.842548324382292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1875 %
Double Excitation Contribution (+/-): 0.2056 % / 1.6069 %
||T1||/||T2|| : 7.3603
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 | 34 | | 0.678021 |
| 3 2 | 1 1 | 19 | | 0.678021 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.047506 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.036296 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.047506 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.036296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3163 %
Double Excitation Contribution (+/-): 0.2295 % / 2.4541 %
||T1||/||T2|| : 6.0218
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 | 34 | | 0.677489 |
| 3 2 | 1 1 | 19 | | -0.677489 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.046610 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.058190 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.040264 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.058190 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.040264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197298
Printed all double excitations greater than 0.032764
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288262 7.844020
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.860338579327646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1910 %
Double Excitation Contribution (+/-): 0.2053 % / 1.6037 %
||T1||/||T2|| : 7.3673
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 | 34 | | 0.678031 |
| 3 2 | 1 1 | 19 | | 0.678031 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.047442 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.036237 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.047442 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.036237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026900
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7551374225
Total MP2 energy: -113.1269273578
Total CC2 energy: -113.1392765887
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3377677 | 9.19113 | 74131.447 | 95.96 |
| ^1A1 | 2 | 0.4444941 | 12.09530 | 97555.173 | 93.39 |
| ^1A1 | 3 | 0.5297470 | 14.41515 | 116266.031 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2693415 | 7.32916 | 59113.632 | 98.93 |
| ^3A1 | 2 | 0.2996078 | 8.15274 | 65756.316 | 98.77 |
| ^3A1 | 3 | 0.4817529 | 13.10916 | 105732.537 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2919561 | 7.94453 | 64076.968 | 95.65 |
| ^1B1 | 2 | 0.4896551 | 13.32419 | 107466.873 | 91.78 |
| ^1B1 | 3 | 0.5708169 | 15.53272 | 125279.838 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2167479 | 5.89801 | 47570.671 | 99.17 |
| ^3B1 | 2 | 0.4211037 | 11.45882 | 92421.583 | 97.85 |
| ^3B1 | 3 | 0.5511285 | 14.99697 | 120958.713 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2919561 | 7.94453 | 64076.968 | 95.65 |
| ^1B2 | 2 | 0.4896551 | 13.32419 | 107466.873 | 91.78 |
| ^1B2 | 3 | 0.5708169 | 15.53272 | 125279.838 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2167479 | 5.89801 | 47570.671 | 99.17 |
| ^3B2 | 2 | 0.4211037 | 11.45882 | 92421.583 | 97.85 |
| ^3B2 | 3 | 0.5511285 | 14.99697 | 120958.713 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3260002 | 8.87092 | 71548.772 | 95.44 |
| ^1A2 | 2 | 0.3377673 | 9.19112 | 74131.358 | 94.64 |
| ^1A2 | 3 | 0.6890958 | 18.75125 | 151239.055 | 93.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2996064 | 8.15270 | 65755.995 | 98.77 |
| ^3A2 | 2 | 0.3245777 | 8.83221 | 71236.578 | 98.48 |
| ^3A2 | 3 | 0.6871896 | 18.69938 | 150820.675 | 97.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8015088606
2 ^1A1 -112.6947825110
3 ^1A1 -112.6095295702
1 ^3A1 -112.8699350598
2 ^3A1 -112.8396687665
3 ^3A1 -112.6575237004
1 ^1B1 -112.8473204396
2 ^1B1 -112.6496214821
3 ^1B1 -112.5684596418
1 ^3B1 -112.9225286602
2 ^3B1 -112.7181728703
3 ^3B1 -112.5881481369
1 ^1B2 -112.8473204396
2 ^1B2 -112.6496214821
3 ^1B2 -112.5684596418
1 ^3B2 -112.9225286602
2 ^3B2 -112.7181728703
3 ^3B2 -112.5881481369
1 ^1A2 -112.8132763919
2 ^1A2 -112.8015092668
3 ^1A2 -112.4501807442
1 ^3A2 -112.8396702263
2 ^3A2 -112.8146988549
3 ^3A2 -112.4520870248
Total SCF energy: -112.7551374225
Total RSTAR energy: -113.1392765887
Total CCSD energy: -113.1256846285
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3157751 | 8.59268 | 69304.614 | 93.78 |
| ^1A1 | 2 | 0.4602370 | 12.52369 | 101010.347 | 92.91 |
| ^1A1 | 3 | 0.5360023 | 14.58536 | 117638.909 | 93.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2519129 | 6.85490 | 55288.482 | 98.87 |
| ^3A1 | 2 | 0.2838756 | 7.72465 | 62303.487 | 98.61 |
| ^3A1 | 3 | 0.4843589 | 13.18008 | 106304.494 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2896563 | 7.88195 | 63572.200 | 94.63 |
| ^1B1 | 2 | 0.4813101 | 13.09711 | 105635.351 | 82.81 |
| ^1B1 | 3 | 0.5646158 | 15.36398 | 123918.836 | 93.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2129165 | 5.79375 | 46729.764 | 98.94 |
| ^3B1 | 2 | 0.4210648 | 11.45776 | 92413.037 | 97.61 |
| ^3B1 | 3 | 0.5429387 | 14.77411 | 119161.263 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2896563 | 7.88195 | 63572.200 | 94.63 |
| ^1B2 | 2 | 0.4813101 | 13.09711 | 105635.351 | 82.81 |
| ^1B2 | 3 | 0.5646158 | 15.36398 | 123918.836 | 93.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2129165 | 5.79375 | 46729.764 | 98.94 |
| ^3B2 | 2 | 0.4210648 | 11.45776 | 92413.037 | 97.61 |
| ^3B2 | 3 | 0.5429387 | 14.77411 | 119161.263 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3108204 | 8.45785 | 68217.200 | 94.07 |
| ^1A2 | 2 | 0.3157743 | 8.59265 | 69304.437 | 91.57 |
| ^1A2 | 3 | 0.6748832 | 18.36451 | 148119.742 | 3.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2838767 | 7.72468 | 62303.739 | 98.61 |
| ^3A2 | 2 | 0.3041273 | 8.27572 | 66748.226 | 97.91 |
| ^3A2 | 3 | 0.6348979 | 17.27645 | 139343.978 | 1.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8099095689
2 ^1A1 -112.6654476195
3 ^1A1 -112.5896823162
1 ^3A1 -112.8737717653
2 ^3A1 -112.8418090518
3 ^3A1 -112.6413257100
1 ^1B1 -112.8360283684
2 ^1B1 -112.6443745499
3 ^1B1 -112.5610688643
1 ^3B1 -112.9127681559
2 ^3B1 -112.7046198451
3 ^3B1 -112.5827459622
1 ^1B2 -112.8360283684
2 ^1B2 -112.6443745499
3 ^1B2 -112.5610688643
1 ^3B2 -112.9127681559
2 ^3B2 -112.7046198451
3 ^3B2 -112.5827459622
1 ^1A2 -112.8148641907
2 ^1A2 -112.8099103761
3 ^1A2 -112.4508014215
1 ^3A2 -112.8418079049
2 ^3A2 -112.8215573314
3 ^3A2 -112.4907867449
Total SCF energy: -112.7551374225
Total RSTAR energy: -113.1256846285
Total CC3 energy: -113.1486010068
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3173147 | 8.63457 | 69642.533 | 92.32 |
| ^1A1 | 2 | 0.4536782 | 12.34521 | 99570.860 | 89.66 |
| ^1A1 | 3 | 0.5246557 | 14.27661 | 115148.618 | 90.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2580725 | 7.02251 | 56640.356 | 98.56 |
| ^3A1 | 2 | 0.2882562 | 7.84385 | 63264.916 | 98.19 |
| ^3A1 | 3 | 0.4734022 | 12.88193 | 103899.768 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2867226 | 7.80212 | 62928.336 | 93.14 |
| ^1B1 | 2 | 0.4628623 | 12.59512 | 101586.532 | 68.68 |
| ^1B1 | 3 | 0.5643567 | 15.35693 | 123861.981 | 90.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2109712 | 5.74082 | 46302.822 | 98.62 |
| ^3B1 | 2 | 0.4163043 | 11.32822 | 91368.237 | 95.26 |
| ^3B1 | 3 | 0.5061042 | 13.77179 | 111077.021 | 15.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2867226 | 7.80212 | 62928.336 | 93.14 |
| ^1B2 | 2 | 0.4628623 | 12.59512 | 101586.532 | 68.68 |
| ^1B2 | 3 | 0.5643567 | 15.35693 | 123861.981 | 90.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2109712 | 5.74082 | 46302.822 | 98.62 |
| ^3B2 | 2 | 0.4163043 | 11.32822 | 91368.237 | 95.26 |
| ^3B2 | 3 | 0.5061042 | 13.77179 | 111077.021 | 15.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3125981 | 8.50623 | 68607.359 | 92.22 |
| ^1A2 | 2 | 0.3173126 | 8.63451 | 69642.061 | 89.44 |
| ^1A2 | 3 | 0.5831976 | 15.86961 | 127997.084 | 2.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2882624 | 7.84402 | 63266.289 | 98.19 |
| ^3A2 | 2 | 0.3060527 | 8.32812 | 67170.799 | 97.32 |
| ^3A2 | 3 | 0.5396339 | 14.68419 | 118435.949 | 2.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8312862760
2 ^1A1 -112.6949227842
3 ^1A1 -112.6239452951
1 ^3A1 -112.8905285531
2 ^3A1 -112.8603448351
3 ^3A1 -112.6751988268
1 ^1B1 -112.8618784062
2 ^1B1 -112.6857387069
3 ^1B1 -112.5842442907
1 ^3B1 -112.9376298266
2 ^3B1 -112.7322966830
3 ^3B1 -112.6424968563
1 ^1B2 -112.8618784062
2 ^1B2 -112.6857387069
3 ^1B2 -112.5842442907
1 ^3B2 -112.9376298266
2 ^3B2 -112.7322966830
3 ^3B2 -112.6424968563
1 ^1A2 -112.8360028755
2 ^1A2 -112.8312884271
3 ^1A2 -112.5654033743
1 ^3A2 -112.8603385793
2 ^3A2 -112.8425483244
3 ^3A2 -112.6089671138
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 14098.457 1461.886
Date and time (Linux) : Wed Oct 9 15:44:39 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 55 minutes 0 seconds
Total wall time used in DALTON: 24 minutes 22 seconds
Date and time (Linux) : Wed Oct 9 15:44:39 2019
Host name : nazare072.cluster
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