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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 16:43:47 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-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-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.29666658 Isotope 1
3 : 0.00000000 0.00000000 -0.80333342 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8033334182
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2966665818
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.736124 0.000000 1.000000 0.000000
IC 1.736124 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 291096.19 MHz ( 9.709924 cm-1)
@ Nuclear repulsion energy : 24.545454545455 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.25999898 0.66085145 2.20436317
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 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
-26.401742 -3.237218 -1.210210 -0.357894 -0.176095
-0.106042
Huckel EWMO eigenvalues for symmetry : 2
-0.748369 -0.111631
Huckel EWMO eigenvalues for symmetry : 3
-0.748369 -0.111631
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:43:47 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 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 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -102.764828131 3.90D+00 -1.03D+02 4 1 1 0
Virial theorem: -V/T = 1.882494
@ MULPOP Li 0.42; F -0.42;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -103.887714385 2.44D+00 -1.12D+00 4 1 1 0
Virial theorem: -V/T = 1.984364
@ MULPOP Li -0.66; F 0.66;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -104.219486743 6.44D-01 -3.32D-01 4 1 1 0
Virial theorem: -V/T = 1.960488
@ MULPOP Li -0.50; F 0.50;
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 4 -104.312857394 3.15D-01 -9.34D-02 4 1 1 0
Virial theorem: -V/T = 1.964389
@ MULPOP Li -0.52; F 0.52;
4 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 5 -104.346482112 1.21D-01 -3.36D-02 4 1 1 0
Virial theorem: -V/T = 1.963283
@ MULPOP Li -0.51; F 0.51;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -104.353387588 4.86D-02 -6.91D-03 4 1 1 0
Virial theorem: -V/T = 1.962786
@ MULPOP Li -0.52; F 0.52;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -104.354190630 1.63D-02 -8.03D-04 4 1 1 0
Virial theorem: -V/T = 1.963348
@ MULPOP Li -0.53; F 0.53;
-----------------------------------------------------------------------------
@ 8 -104.354234659 4.28D-03 -4.40D-05 4 1 1 0
Virial theorem: -V/T = 1.963108
@ MULPOP Li -0.53; F 0.53;
-----------------------------------------------------------------------------
@ 9 -104.354237005 7.80D-04 -2.35D-06 4 1 1 0
Virial theorem: -V/T = 1.963066
@ MULPOP Li -0.53; F 0.53;
-----------------------------------------------------------------------------
@ 10 -104.354237086 1.64D-04 -8.03D-08 4 1 1 0
Virial theorem: -V/T = 1.963059
@ MULPOP Li -0.53; F 0.53;
-----------------------------------------------------------------------------
@ 11 -104.354237094 3.24D-05 -7.85D-09 4 1 1 0
Virial theorem: -V/T = 1.963058
@ MULPOP Li -0.53; F 0.53;
-----------------------------------------------------------------------------
@ 12 -104.354237094 4.44D-06 -1.60D-10 4 1 1 0
Virial theorem: -V/T = 1.963058
@ MULPOP Li -0.53; F 0.53;
-----------------------------------------------------------------------------
@ 13 -104.354237094 7.00D-07 -3.87D-12 4 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -104.354237093706 7.00D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -27.07113069 -4.11422475 -1.77116825 -0.24632464 0.02061005
0.10132632 0.20178376 0.29090536 0.32975230 0.58982398
0.69332900 1.52019424 2.23384766 3.35273914 5.09581335
7.58834859
2 B1 -1.38751908 0.03973472 0.18173492 0.33388420 1.26929487
3.07544986
3 B2 -1.38751908 0.03973472 0.18173492 0.33388420 1.26929487
3.07544986
4 A2 0.32975230 3.35273914
E(LUMO) : 0.02061005 au (symmetry 1)
- E(HOMO) : -0.24632464 au (symmetry 1)
------------------------------------------
gap : 0.26693470 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.039 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -104.354237093706
@ Nuclear repulsion: 24.545454545455
@ Electronic energy: -128.899691639160
@ Final gradient norm: 0.000000700155
Date and time (Linux) : Wed Oct 9 16:43:47 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0029 -0.9386 -0.3661 -0.2952 -0.0987 -0.2097 -0.0958
2 Li :s -0.0090 -0.2450 -0.0244 -0.9787 -0.4985 -0.6894 -0.7471
3 Li :s 0.0005 0.0214 -0.0014 -0.2165 0.8482 1.4951 0.8987
4 Li :pz 0.0001 -0.0145 0.0073 0.2829 0.1413 0.5529 -1.3479
5 Li :pz -0.0000 0.0122 -0.0042 -0.1075 0.7889 -0.8030 0.6558
6 Li :dxx 0.0018 0.0437 0.0096 0.0682 -0.0349 -0.1178 -0.1522
7 Li :dyy 0.0018 0.0437 0.0096 0.0682 -0.0349 -0.1178 -0.1522
8 Li :dzz 0.0021 0.0674 0.0016 0.0645 0.0228 -0.1046 -0.1166
9 F :s -1.0014 -0.0086 0.0363 0.0615 0.0035 0.0368 -0.0026
10 F :s -0.0087 -0.5137 1.0022 0.4147 -0.0441 0.1758 0.0978
11 F :s 0.0068 0.4693 -0.0367 -0.2536 -0.1699 -0.4271 0.4157
12 F :pz 0.0081 0.3493 0.4266 -0.1824 -0.0497 -0.1173 0.4030
13 F :pz -0.0065 -0.3017 -0.1049 0.2824 0.0993 0.2006 0.2163
14 F :dxx 0.0009 0.0047 0.0139 0.0047 -0.0005 0.0068 -0.0129
15 F :dyy 0.0009 0.0047 0.0139 0.0047 -0.0005 0.0068 -0.0129
16 F :dzz 0.0002 -0.0334 -0.0156 0.0157 0.0056 0.0080 -0.0002
Orbital 8 9 10 11 12 13 14
1 Li :s 0.4156 0.0000 0.7136 1.2321 -1.0503 -2.8008 0.0000
2 Li :s 0.2647 0.0000 3.3575 1.1884 -2.7805 -7.0529 0.0000
3 Li :s -0.4734 0.0000 0.3586 0.0671 -0.1212 0.4897 0.0000
4 Li :pz 0.5068 -0.0000 0.7313 0.4290 0.7372 -0.6533 0.0000
5 Li :pz -0.3036 0.0000 -0.2598 -0.2516 -0.2189 0.2477 -0.0000
6 Li :dxx -0.1784 -0.4986 -1.0725 -0.2512 0.6342 1.3998 0.0558
7 Li :dyy -0.1784 0.4986 -1.0725 -0.2512 0.6342 1.3998 -0.0558
8 Li :dzz 0.6791 -0.0000 -0.6488 -0.5332 1.0082 1.4291 -0.0000
9 F :s -0.0359 0.0000 -0.0017 -0.2096 0.2027 -0.7505 0.0000
10 F :s -0.3345 -0.0000 -0.0496 -1.1643 0.9604 -2.8102 0.0000
11 F :s -0.2298 -0.0000 -0.5275 0.5959 -1.0686 5.3069 -0.0000
12 F :pz 0.2816 -0.0000 -0.1591 1.2043 1.1646 0.2366 -0.0000
13 F :pz -0.2836 0.0000 -0.5746 -0.3842 -2.1533 -0.8807 0.0000
14 F :dxx -0.0163 -0.0142 0.0229 -0.0587 0.0726 -0.0247 -0.5015
15 F :dyy -0.0163 0.0142 0.0229 -0.0587 0.0726 -0.0247 0.5015
16 F :dzz 0.0224 0.0000 -0.0203 0.0141 0.0088 -0.2789 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px 0.0030 -0.0823 1.5296 0.2034 -0.9599 0.1376
2 Li :px 0.0014 -0.9522 -0.9471 -0.1133 0.3427 -0.0752
3 Li :dxz 0.0280 -0.0436 0.1097 1.0859 -0.3903 -0.0725
4 F :px -1.1185 0.1232 -0.3079 -0.0793 -1.2421 0.1449
5 F :px 0.1485 -0.0153 -0.2305 -0.2590 2.2070 -0.1295
6 F :dxz 0.0750 -0.0062 0.0162 0.0377 0.0242 1.0014
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py 0.0030 -0.0823 1.5296 0.2034 -0.9599 0.1376
2 Li :py 0.0014 -0.9522 -0.9471 -0.1133 0.3427 -0.0752
3 Li :dyz 0.0280 -0.0436 0.1097 1.0859 -0.3903 -0.0725
4 F :py -1.1185 0.1232 -0.3079 -0.0793 -1.2421 0.1449
5 F :py 0.1485 -0.0153 -0.2305 -0.2590 2.2070 -0.1295
6 F :dyz 0.0750 -0.0062 0.0162 0.0377 0.0242 1.0014
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9972 -0.1115
2 F :dxy -0.0284 1.0031
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:43:47 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 -27.0711
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -4.1142
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 : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -104.4954210363869720
Iter. 1: Coupled cluster CC2 energy : -104.4954171680889203
Iter. 2: Coupled cluster CC2 energy : -104.4965734313749977
Iter. 3: Coupled cluster CC2 energy : -104.4967905835709701
Iter. 4: Coupled cluster CC2 energy : -104.4968168941325075
Iter. 5: Coupled cluster CC2 energy : -104.4968381714085837
Iter. 6: Coupled cluster CC2 energy : -104.4968453277863034
Iter. 7: Coupled cluster CC2 energy : -104.4968459482018659
Iter. 8: Coupled cluster CC2 energy : -104.4968458897265151
Iter. 9: Coupled cluster CC2 energy : -104.4968459289778053
Iter. 10: Coupled cluster CC2 energy : -104.4968459554980313
Iter. 11: Coupled cluster CC2 energy : -104.4968459553477089
CC2 energy converged to within 0.10D-07 is -104.496845955348
Final 2-norm of the CC vector function: 2.89675691D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.3542370937
Total MP2 energy: -104.4954210364
Total CC2 energy: -104.4968459553
+--------------------------------------------+
! 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: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1342149178 3.6521736943
2 0.2154600488 5.8629661698
3 0.2252022792 6.1280657454
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.362631037572527
@@ 1 2 -104.281385906547499
@@ 1 3 -104.271643676105398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1994 %
Double Excitation Contribution : 2.8006 %
||T1||/||T2|| : 5.8913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.972896 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.115510 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.079155 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.035855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.033470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5600 %
Double Excitation Contribution : 1.4400 %
||T1||/||T2|| : 8.2733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.909679 |
| 1 1 | 3 2 | 15 | | -0.346219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.028774 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.070814 |
| 1 1 1 1 | 7 7 2 2 | 19 19 | 190 | -0.026146 |
| 2 2 1 1 | 1 1 2 2 | 6 6 | 616 | 0.030971 |
| 3 3 1 1 | 1 1 2 2 | 6 6 | 916 | 0.030971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.024000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0169 %
Double Excitation Contribution : 1.9831 %
||T1||/||T2|| : 7.0304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.433233 |
| 1 1 | 3 2 | 15 | | 0.793865 |
| 1 1 | 4 2 | 16 | | 0.333907 |
| 1 1 | 7 2 | 19 | | 0.201673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.031311 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.044999 |
| 1 1 1 1 | 7 7 2 2 | 19 19 | 190 | 0.035508 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | 0.033913 |
| 2 2 1 1 | 2 2 2 2 | 7 7 | 623 | -0.032412 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | 0.033913 |
| 3 3 1 1 | 2 2 2 2 | 7 7 | 923 | -0.032412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028164
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1021419192 2.7794230077
2 0.1843194754 5.0155880616
3 0.1955507548 5.3212067206
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.394704036132538
@@ 1 2 -104.312526479979411
@@ 1 3 -104.301295200578821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7895 %
Double Excitation Contribution (+/-): 0.0225 % / 0.1880 %
||T1||/||T2|| : 21.7724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.907228 |
| 1 1 | 2 2 | 14 | | 0.228495 |
| 1 1 | 3 2 | 15 | | -0.343819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.023640 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.011569 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.013526 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.014240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199789
Printed all double excitations greater than 0.009176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5801 %
Double Excitation Contribution (+/-): 0.0756 % / 0.3443 %
||T1||/||T2|| : 15.4004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.392640 |
| 1 1 | 2 2 | 14 | | -0.548912 |
| 1 1 | 3 2 | 15 | | 0.603896 |
| 1 1 | 4 2 | 16 | | 0.382776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.034977 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.020830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199580
Printed all double excitations greater than 0.012959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7191 %
Double Excitation Contribution (+/-): 0.0345 % / 0.2464 %
||T1||/||T2|| : 18.8430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.773807 |
| 1 1 | 3 2 | 15 | | 0.547578 |
| 1 1 | 4 2 | 16 | | 0.283091 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.023058 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.018086 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.019327 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.013778 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.013778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199719
Printed all double excitations greater than 0.010599
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.207
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1534685601 4.1760919527
2 0.2721045444 7.4043413037
3 0.3770206278 10.2592531569
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.343377395258770
@@ 2 2 -104.224741410919492
@@ 2 3 -104.119825327591926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6151 %
Double Excitation Contribution : 3.3849 %
||T1||/||T2|| : 5.3425
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 | 6 | | 0.970536 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.106054 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.099320 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.036844 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.042813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196586
Printed all double excitations greater than 0.036796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0957 %
Double Excitation Contribution : 2.9043 %
||T1||/||T2|| : 5.7820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 7 | | 0.971849 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.042785 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.060426 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.055226 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.050366 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.067178 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.037635 |
| 1 1 2 1 | 9 8 1 1 | 19 8 | 187 | 0.034334 |
| 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.038056 |
| 2 3 3 1 | 3 4 1 1 | 12 4 | 870 | 0.034334 |
| 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.055226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6877 %
Double Excitation Contribution : 4.3123 %
||T1||/||T2|| : 4.7106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 8 | | 0.973294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.102719 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.069121 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.119227 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.068017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041532
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1056804657 2.8757117551
2 0.2269475573 6.1755571772
3 0.3463345853 9.4242434648
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.391165489668552
@@ 2 2 -104.269898398047957
@@ 2 3 -104.150511370083549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7837 %
Double Excitation Contribution (+/-): 0.0135 % / 0.2028 %
||T1||/||T2|| : 21.4802
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 | 6 | | 0.860835 |
| 2 1 | 2 2 | 7 | | -0.497560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 221 | 0.009701 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.026249 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.022133 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.009722 |
| 2 3 3 1 | 4 4 1 1 | 13 4 | (-) 871 | -0.009701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199784
Printed all double excitations greater than 0.009301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5977 %
Double Excitation Contribution (+/-): 0.0115 % / 0.3908 %
||T1||/||T2|| : 15.7353
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 | 6 | | 0.500524 |
| 2 1 | 2 2 | 7 | | 0.840867 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.029992 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.030215 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.026991 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.021924 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.015001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199597
Printed all double excitations greater than 0.012685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7871 %
Double Excitation Contribution (+/-): 0.0150 % / 0.1978 %
||T1||/||T2|| : 21.6502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 7 | | -0.209663 |
| 2 1 | 3 2 | 8 | | -0.976245 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.011383 |
| 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | 0.026362 |
| 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.018037 |
| 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | -0.013944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.199787
Printed all double excitations greater than 0.009228
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.207
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1534685601 4.1760919527
2 0.2721045444 7.4043413037
3 0.3770206278 10.2592531569
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.343377395258770
@@ 3 2 -104.224741410919492
@@ 3 3 -104.119825327591926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6151 %
Double Excitation Contribution : 3.3849 %
||T1||/||T2|| : 5.3425
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 | 6 | | 0.970536 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.106054 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.099320 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.036844 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.042813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196586
Printed all double excitations greater than 0.036796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0957 %
Double Excitation Contribution : 2.9043 %
||T1||/||T2|| : 5.7820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 7 | | 0.971849 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.042785 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.060426 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.055226 |
| 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.038056 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.050366 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.067178 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.037635 |
| 1 1 3 1 | 7 8 1 1 | 19 8 | 187 | -0.034334 |
| 2 2 3 1 | 3 4 1 1 | 12 4 | 870 | 0.034334 |
| 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.055226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6877 %
Double Excitation Contribution : 4.3123 %
||T1||/||T2|| : 4.7106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 8 | | 0.973294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.102719 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.069121 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.119227 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.068017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041532
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1056804657 2.8757117551
2 0.2269475573 6.1755571772
3 0.3463345853 9.4242434648
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.391165489668552
@@ 3 2 -104.269898398047957
@@ 3 3 -104.150511370083549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7837 %
Double Excitation Contribution (+/-): 0.0135 % / 0.2028 %
||T1||/||T2|| : 21.4802
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 | 6 | | 0.860835 |
| 3 1 | 2 2 | 7 | | -0.497560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 221 | -0.009701 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.026249 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.022133 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.009722 |
| 2 2 3 1 | 4 4 1 1 | 13 4 | (-) 871 | -0.009701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199784
Printed all double excitations greater than 0.009301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5977 %
Double Excitation Contribution (+/-): 0.0115 % / 0.3908 %
||T1||/||T2|| : 15.7353
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 | 6 | | 0.500524 |
| 3 1 | 2 2 | 7 | | 0.840867 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.029992 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.030215 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.026991 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.021924 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.015001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199597
Printed all double excitations greater than 0.012685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7871 %
Double Excitation Contribution (+/-): 0.0150 % / 0.1978 %
||T1||/||T2|| : 21.6502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 7 | | -0.209663 |
| 3 1 | 3 2 | 8 | | -0.976245 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.011383 |
| 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | 0.026362 |
| 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.018037 |
| 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | -0.013944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.199787
Printed all double excitations greater than 0.009228
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.164
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3568793028 9.7111798244
2 0.5750002848 15.6465536711
3 0.7139200497 19.4267527689
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.139966652570791
@@ 4 2 -103.921845670528100
@@ 4 3 -103.782925905599697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1808 %
Double Excitation Contribution : 5.8192 %
||T1||/||T2|| : 4.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.970436 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.118344 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.097803 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.097803 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.116219 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.058048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.194094
Printed all double excitations greater than 0.048246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2567 %
Double Excitation Contribution : 98.7433 %
||T1||/||T2|| : 0.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.111578 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.992431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.022420
Printed all double excitations greater than 0.198739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0424 %
Double Excitation Contribution : 99.9576 %
||T1||/||T2|| : 0.0206
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 | 10 | | -0.013783 |
| 2 3 | 2 1 | 11 | | -0.004670 |
| 3 2 | 1 1 | 5 | | 0.013782 |
| 3 2 | 2 1 | 6 | | 0.004670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.706950 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.706954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004117
Printed all double excitations greater than 0.199958
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3325152883 9.0482012665
2 0.5720526492 15.5663444259
3 0.7138973854 19.4261360409
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.164330667014113
@@ 4 2 -103.924793306140302
@@ 4 3 -103.782948569938696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8703 %
Double Excitation Contribution (+/-): 0.0094 % / 0.1202 %
||T1||/||T2|| : 27.7505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.999241 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.021388 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.016885 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.010900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.199870
Printed all double excitations greater than 0.007202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0479 %
Double Excitation Contribution (+/-): 0.0002 % / 99.9519 %
||T1||/||T2|| : 0.0219
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 | 10 | | 0.015398 |
| 3 2 | 1 1 | 5 | | -0.015397 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.999758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004379
Printed all double excitations greater than 0.199952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2107 %
Double Excitation Contribution (+/-): 0.0008 % / 99.7885 %
||T1||/||T2|| : 0.0459
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 | 10 | | -0.041531 |
| 3 2 | 2 1 | 6 | | -0.018478 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.998933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.009179
Printed all double excitations greater than 0.199789
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -104.4968459553477089
Iter. 1: Coupled cluster CCSD energy : -104.5109295980211499
Iter. 2: Coupled cluster CCSD energy : -104.5156394681587813
Iter. 3: Coupled cluster CCSD energy : -104.5155783408968944
Iter. 4: Coupled cluster CCSD energy : -104.5155604505429778
Iter. 5: Coupled cluster CCSD energy : -104.5155508884489137
Iter. 6: Coupled cluster CCSD energy : -104.5155505613601861
Iter. 7: Coupled cluster CCSD energy : -104.5155501539580030
Iter. 8: Coupled cluster CCSD energy : -104.5155496487264060
Iter. 9: Coupled cluster CCSD energy : -104.5155495642651289
Iter. 10: Coupled cluster CCSD energy : -104.5155494386957145
Iter. 11: Coupled cluster CCSD energy : -104.5155494121906372
Iter. 12: Coupled cluster CCSD energy : -104.5155494158700265
CCSD energy converged to within 0.10D-07 is -104.515549415870
Final 2-norm of the CC vector function: 3.05586770D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.3542370937
Total RSTAR energy: -104.4968459553
Total CCSD energy: -104.5155494159
+--------------------------------------------+
! 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: 1334
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 0.1311333903 3.5683210676
2 0.2158562153 5.8737464082
3 0.2247233464 6.1150333189
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.384416025520480
@@ 1 2 -104.299693200584827
@@ 1 3 -104.290826069504547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9750 %
Double Excitation Contribution : 7.0250 %
||T1||/||T2|| : 3.6380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.949569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.161374 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.133088 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.106472 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | -0.056771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.192847
Printed all double excitations greater than 0.053009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8339 %
Double Excitation Contribution : 4.1661 %
||T1||/||T2|| : 4.7962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.923943 |
| 1 1 | 3 2 | 15 | | -0.271639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.072059 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.120391 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.056024 |
| 2 2 1 1 | 1 1 2 2 | 6 6 | 616 | 0.049864 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | -0.046060 |
| 3 3 1 1 | 1 1 2 2 | 6 6 | 916 | 0.049864 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | -0.046060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195790
Printed all double excitations greater than 0.040822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0715 %
Double Excitation Contribution : 4.9285 %
||T1||/||T2|| : 4.3920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.358938 |
| 1 1 | 3 2 | 15 | | 0.810706 |
| 1 1 | 4 2 | 16 | | 0.335241 |
| 1 1 | 7 2 | 19 | | 0.208541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.062768 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.068209 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.057374 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | 0.070691 |
| 2 2 1 1 | 2 2 2 2 | 7 7 | 623 | -0.061449 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | 0.070691 |
| 3 3 1 1 | 2 2 2 2 | 7 7 | 923 | -0.061449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.195009
Printed all double excitations greater than 0.044401
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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 0.1063927787 2.8950947773
2 0.1856672960 5.0522641278
3 0.1984817527 5.4009632300
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.409156637209634
@@ 1 2 -104.329882119828085
@@ 1 3 -104.317067663220001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4342 %
Double Excitation Contribution (+/-): 0.0250 % / 0.5408 %
||T1||/||T2|| : 13.2563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.910210 |
| 1 1 | 2 2 | 14 | | 0.219199 |
| 1 1 | 3 2 | 15 | | -0.337850 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.039039 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.027296 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.027746 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.024180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8690 %
Double Excitation Contribution (+/-): 0.0923 % / 1.0387 %
||T1||/||T2|| : 9.3496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.370343 |
| 1 1 | 2 2 | 14 | | -0.516744 |
| 1 1 | 3 2 | 15 | | 0.630716 |
| 1 1 | 4 2 | 16 | | 0.391930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.059028 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.051342 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.025089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1029 %
Double Excitation Contribution (+/-): 0.0354 % / 0.8617 %
||T1||/||T2|| : 10.5104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.800606 |
| 1 1 | 3 2 | 15 | | 0.514904 |
| 1 1 | 4 2 | 16 | | 0.260532 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.047710 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.035786 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.032074 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.032470 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.025162 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.025162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018943
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.1496886459 4.0732352556
2 0.2677612973 7.2861555369
3 0.3255668751 8.8591253252
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.365860769964712
@@ 2 2 -104.247788118586314
@@ 2 3 -104.189982540741354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9901 %
Double Excitation Contribution : 9.0099 %
||T1||/||T2|| : 3.1779
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 | 6 | | 0.937909 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.165970 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.153853 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.104621 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.061707 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.073678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.190777
Printed all double excitations greater than 0.060033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1660 %
Double Excitation Contribution : 8.8340 %
||T1||/||T2|| : 3.2125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 7 | | 0.936845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.072953 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.133962 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.074063 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.085243 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.075599 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.120606 |
| 1 1 2 1 | 9 8 1 1 | 19 8 | 187 | 0.062707 |
| 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.061080 |
| 2 3 3 1 | 3 4 1 1 | 12 4 | 870 | 0.062707 |
| 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.085243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190962
Printed all double excitations greater than 0.059444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.1489 %
Double Excitation Contribution : 66.8511 %
||T1||/||T2|| : 0.7042
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 | 6 | | 0.171935 |
| 2 1 | 3 2 | 8 | | 0.543817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.501919 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.191219 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.508793 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.246115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.115150
Printed all double excitations greater than 0.163525
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.1095021531 2.9797051610
2 0.2279198235 6.2020138855
3 0.3261777305 8.8757475449
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.406047262727085
@@ 2 2 -104.287629592401728
@@ 2 3 -104.189371685385936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2941 %
Double Excitation Contribution (+/-): 0.0149 % / 0.6910 %
||T1||/||T2|| : 11.8603
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 | 6 | | 0.862158 |
| 2 1 | 2 2 | 7 | | -0.491021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 221 | 0.017350 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.048221 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.040052 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.024081 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.020250 |
| 2 3 3 1 | 4 4 1 1 | 13 4 | (-) 871 | -0.017350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5858 %
Double Excitation Contribution (+/-): 0.0103 % / 1.4039 %
||T1||/||T2|| : 8.3494
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 | 6 | | 0.485112 |
| 2 1 | 2 2 | 7 | | 0.844845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.057393 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.057204 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.042144 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.037084 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.038465 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.027452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0409 %
Double Excitation Contribution (+/-): 0.0495 % / 84.9096 %
||T1||/||T2|| : 0.4208
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 | 6 | | 0.196702 |
| 2 1 | 2 2 | 7 | | -0.135813 |
| 2 1 | 3 2 | 8 | | -0.304426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.485219 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.618075 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.325467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.077565
Printed all double excitations greater than 0.184347
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.1496886459 4.0732352556
2 0.2677612973 7.2861555369
3 0.3255668751 8.8591253252
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.365860769964712
@@ 3 2 -104.247788118586314
@@ 3 3 -104.189982540741354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9901 %
Double Excitation Contribution : 9.0099 %
||T1||/||T2|| : 3.1779
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 | 6 | | 0.937909 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.165970 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.153853 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.104621 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.061707 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.073678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.190777
Printed all double excitations greater than 0.060033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1660 %
Double Excitation Contribution : 8.8340 %
||T1||/||T2|| : 3.2125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 7 | | 0.936845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.072953 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.133962 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.074063 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.085243 |
| 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.061080 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.075599 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.120606 |
| 1 1 3 1 | 7 8 1 1 | 19 8 | 187 | -0.062707 |
| 2 2 3 1 | 3 4 1 1 | 12 4 | 870 | 0.062707 |
| 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.085243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190962
Printed all double excitations greater than 0.059444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.1489 %
Double Excitation Contribution : 66.8511 %
||T1||/||T2|| : 0.7042
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 | 6 | | 0.171935 |
| 3 1 | 3 2 | 8 | | 0.543817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.501919 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.191219 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.508793 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.246115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.115150
Printed all double excitations greater than 0.163525
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.1095021531 2.9797051610
2 0.2279198235 6.2020138855
3 0.3261777305 8.8757475449
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.406047262727085
@@ 3 2 -104.287629592401728
@@ 3 3 -104.189371685385936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2941 %
Double Excitation Contribution (+/-): 0.0149 % / 0.6910 %
||T1||/||T2|| : 11.8603
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 | 6 | | 0.862158 |
| 3 1 | 2 2 | 7 | | -0.491021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 221 | -0.017350 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.048221 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.040052 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.024081 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.020250 |
| 2 2 3 1 | 4 4 1 1 | 13 4 | (-) 871 | -0.017350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5858 %
Double Excitation Contribution (+/-): 0.0103 % / 1.4039 %
||T1||/||T2|| : 8.3494
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 | 6 | | 0.485112 |
| 3 1 | 2 2 | 7 | | 0.844845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.057393 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.057204 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.042144 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.037084 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.038465 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.027452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0409 %
Double Excitation Contribution (+/-): 0.0495 % / 84.9096 %
||T1||/||T2|| : 0.4208
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 | 6 | | 0.196702 |
| 3 1 | 2 2 | 7 | | -0.135813 |
| 3 1 | 3 2 | 8 | | -0.304426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.485219 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.618075 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.325467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.077565
Printed all double excitations greater than 0.184347
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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 0.2960235027 8.0552092682
2 0.3913505058 10.6491889747
3 0.4240642019 11.5393739264
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.219525913132216
@@ 4 2 -104.124198910045834
@@ 4 3 -104.091485214013304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.0744 %
Double Excitation Contribution : 58.9256 %
||T1||/||T2|| : 0.8349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.640782 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.442632 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.372715 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.372715 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.281107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.128179
Printed all double excitations greater than 0.153526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.9699 %
Double Excitation Contribution : 63.0301 %
||T1||/||T2|| : 0.7659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.607876 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.606999 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.237361 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.237361 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.168968 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.184427 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.165653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.121606
Printed all double excitations greater than 0.158783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0226 %
Double Excitation Contribution : 99.9774 %
||T1||/||T2|| : 0.0150
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 | 10 | | -0.009965 |
| 2 3 | 2 1 | 11 | | -0.003294 |
| 3 2 | 1 1 | 5 | | 0.009965 |
| 3 2 | 2 1 | 6 | | 0.003294 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.665865 |
| 3 2 1 1 | 3 1 2 2 | 8 6 | 128 | 0.233434 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.665865 |
| 3 2 1 1 | 1 3 2 2 | 6 8 | 174 | -0.233434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.003007
Printed all double excitations greater than 0.199977
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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 0.3216395475 8.7522573034
2 0.3355173313 9.1298910103
3 0.4281704436 11.6511104487
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.193909868395693
@@ 4 2 -104.180032084598281
@@ 4 3 -104.087378972250718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1163 %
Double Excitation Contribution (+/-): 0.0651 % / 99.8186 %
||T1||/||T2|| : 0.0341
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 | 10 | | 0.020570 |
| 2 3 | 2 1 | 11 | | -0.012397 |
| 3 2 | 1 1 | 5 | | -0.020577 |
| 3 2 | 2 1 | 6 | | 0.012394 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.662277 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.472667 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.472667 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.252233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.006819
Printed all double excitations greater than 0.199884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0450 %
Double Excitation Contribution (+/-): 0.0115 % / 0.9436 %
||T1||/||T2|| : 10.1839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.995105 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.059593 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.042956 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.040447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2961 %
Double Excitation Contribution (+/-): 0.0470 % / 97.6569 %
||T1||/||T2|| : 0.1533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.148523 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.651678 |
| 3 2 1 1 | 3 1 2 2 | 8 6 | (-) 128 | 0.226547 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.651667 |
| 3 2 1 1 | 1 3 2 2 | 6 8 | (-) 174 | -0.226580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.030305
Printed all double excitations greater than 0.197691
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -104.5155494158700265
Iter. 1: Coupled cluster CC3 energy : -104.5170354928090575
Iter. 2: Coupled cluster CC3 energy : -104.5171487725995121
Iter. 3: Coupled cluster CC3 energy : -104.5172398061493766
Iter. 4: Coupled cluster CC3 energy : -104.5172367965755313
Iter. 5: Coupled cluster CC3 energy : -104.5172332131140109
Iter. 6: Coupled cluster CC3 energy : -104.5172321959196466
Iter. 7: Coupled cluster CC3 energy : -104.5172322243646477
Iter. 8: Coupled cluster CC3 energy : -104.5172321568315965
Iter. 9: Coupled cluster CC3 energy : -104.5172321544206397
CC3 energy converged to within 0.10D-07 is -104.517232154421
Final 2-norm of the CC vector function: 6.57694230D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.3542370937
Total RSTAR energy: -104.5155494159
Total CC3 energy: -104.5172321544
+--------------------------------------------+
! 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: 1334
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= 0.224723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1306258234 3.5545094690
2 0.2153635664 5.8603407513
3 0.2238583210 6.0914947816
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.386606330994553
@@ 1 2 -104.301868587976486
@@ 1 3 -104.293373833410456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2276 %
Double Excitation Contribution : 7.7724 %
||T1||/||T2|| : 3.4447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.945663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.169140 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.138705 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.119307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.192070
Printed all double excitations greater than 0.055758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5271 %
Double Excitation Contribution : 4.4729 %
||T1||/||T2|| : 4.6213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.924889 |
| 1 1 | 3 2 | 15 | | -0.263481 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.074707 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.124379 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.055795 |
| 2 2 1 1 | 1 1 2 2 | 6 6 | 616 | 0.051737 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | -0.047879 |
| 3 3 1 1 | 1 1 2 2 | 6 6 | 916 | 0.051737 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | -0.047879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195476
Printed all double excitations greater than 0.042298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3377 %
Double Excitation Contribution : 5.6623 %
||T1||/||T2|| : 4.0818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.313847 |
| 1 1 | 3 2 | 15 | | 0.821917 |
| 1 1 | 4 2 | 16 | | 0.339658 |
| 1 1 | 7 2 | 19 | | 0.211128 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.061573 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.050637 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.065176 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.065251 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | 0.078163 |
| 2 2 1 1 | 2 2 2 2 | 7 7 | 623 | -0.063386 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | 0.078163 |
| 3 3 1 1 | 2 2 2 2 | 7 7 | 923 | -0.063386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194255
Printed all double excitations greater than 0.047591
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= 0.223858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130626 3.554514
2 0.215364 5.860346
3 0.223859 6.091503
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.293373544516101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2276 %
Double Excitation Contribution : 7.7724 %
||T1||/||T2|| : 3.4447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.945663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.169140 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.138705 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.119307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.192070
Printed all double excitations greater than 0.055758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5271 %
Double Excitation Contribution : 4.4729 %
||T1||/||T2|| : 4.6213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.924889 |
| 1 1 | 3 2 | 15 | | -0.263480 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.074707 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.124379 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.055795 |
| 2 2 1 1 | 1 1 2 2 | 6 6 | 616 | 0.051737 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | -0.047879 |
| 3 3 1 1 | 1 1 2 2 | 6 6 | 916 | 0.051737 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | -0.047879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195476
Printed all double excitations greater than 0.042298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3377 %
Double Excitation Contribution : 5.6623 %
||T1||/||T2|| : 4.0818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.313855 |
| 1 1 | 3 2 | 15 | | 0.821915 |
| 1 1 | 4 2 | 16 | | 0.339657 |
| 1 1 | 7 2 | 19 | | 0.211127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.061573 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.050637 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.065177 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.065251 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | 0.078162 |
| 2 2 1 1 | 2 2 2 2 | 7 7 | 623 | -0.063386 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | 0.078162 |
| 3 3 1 1 | 2 2 2 2 | 7 7 | 923 | -0.063386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194255
Printed all double excitations greater than 0.047591
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= 0.215364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130628 3.554561
2 0.215366 5.860394
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.301866635660687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2277 %
Double Excitation Contribution : 7.7723 %
||T1||/||T2|| : 3.4447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.945663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.169140 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.138705 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.119307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.192070
Printed all double excitations greater than 0.055758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5271 %
Double Excitation Contribution : 4.4729 %
||T1||/||T2|| : 4.6213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.924890 |
| 1 1 | 3 2 | 15 | | -0.263481 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.074709 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.124379 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.055795 |
| 2 2 1 1 | 1 1 2 2 | 6 6 | 616 | 0.051737 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | -0.047879 |
| 3 3 1 1 | 1 1 2 2 | 6 6 | 916 | 0.051737 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | -0.047879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195476
Printed all double excitations greater than 0.042299
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130659 3.555399
Converged root to diff. -0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.386573623114302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2451 %
Double Excitation Contribution : 7.7549 %
||T1||/||T2|| : 3.4489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.945750 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.168910 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.138585 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.119105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.192089
Printed all double excitations greater than 0.055695
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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= 0.198482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1067643055 2.9052045362
2 0.1856860361 5.0527740695
3 0.1986049204 5.4043147963
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.410467848944762
@@ 1 2 -104.331546118367825
@@ 1 3 -104.318627233974254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3868 %
Double Excitation Contribution (+/-): 0.0262 % / 0.5870 %
||T1||/||T2|| : 12.7312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.911059 |
| 1 1 | 2 2 | 14 | | 0.218665 |
| 1 1 | 3 2 | 15 | | -0.335311 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.040749 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.029761 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.029572 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.024014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6768 %
Double Excitation Contribution (+/-): 0.0932 % / 1.2300 %
||T1||/||T2|| : 8.6356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.357804 |
| 1 1 | 2 2 | 14 | | -0.541285 |
| 1 1 | 3 2 | 15 | | 0.621385 |
| 1 1 | 4 2 | 16 | | 0.383712 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.063241 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.058198 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.029437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9987 %
Double Excitation Contribution (+/-): 0.0374 % / 0.9639 %
||T1||/||T2|| : 9.9432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.797870 |
| 1 1 | 3 2 | 15 | | 0.517927 |
| 1 1 | 4 2 | 16 | | 0.261164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.049130 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.040417 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.035164 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.032134 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.025877 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.025877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020013
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= 0.198605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106764 2.905205
2 0.185686 5.052774
3 0.198605 5.404315
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.318627235211650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3868 %
Double Excitation Contribution (+/-): 0.0262 % / 0.5870 %
||T1||/||T2|| : 12.7312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.911059 |
| 1 1 | 2 2 | 14 | | 0.218665 |
| 1 1 | 3 2 | 15 | | -0.335311 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.040749 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.029761 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.029572 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.024014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6768 %
Double Excitation Contribution (+/-): 0.0932 % / 1.2300 %
||T1||/||T2|| : 8.6356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.357804 |
| 1 1 | 2 2 | 14 | | -0.541286 |
| 1 1 | 3 2 | 15 | | 0.621384 |
| 1 1 | 4 2 | 16 | | 0.383712 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.063241 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.058198 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.029437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9987 %
Double Excitation Contribution (+/-): 0.0374 % / 0.9639 %
||T1||/||T2|| : 9.9432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.797870 |
| 1 1 | 3 2 | 15 | | 0.517927 |
| 1 1 | 4 2 | 16 | | 0.261164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.049130 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.040417 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.035164 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.032134 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.025877 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.025877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020013
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= 0.185686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106764 2.905208
2 0.185686 5.052780
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.331545883857828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3868 %
Double Excitation Contribution (+/-): 0.0262 % / 0.5870 %
||T1||/||T2|| : 12.7312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.911058 |
| 1 1 | 2 2 | 14 | | 0.218666 |
| 1 1 | 3 2 | 15 | | -0.335312 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.040749 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.029761 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.029572 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.024014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6768 %
Double Excitation Contribution (+/-): 0.0932 % / 1.2300 %
||T1||/||T2|| : 8.6355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.357830 |
| 1 1 | 2 2 | 14 | | -0.541280 |
| 1 1 | 3 2 | 15 | | 0.621375 |
| 1 1 | 4 2 | 16 | | 0.383711 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.063242 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.058198 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.029437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023006
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106765 2.905229
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.410466967714555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3868 %
Double Excitation Contribution (+/-): 0.0262 % / 0.5870 %
||T1||/||T2|| : 12.7312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.911058 |
| 1 1 | 2 2 | 14 | | 0.218666 |
| 1 1 | 3 2 | 15 | | -0.335312 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.040749 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.029761 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.029572 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.024014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015661
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.325567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1486357208 4.0445837057
2 0.2668362650 7.2609841283
3 0.3169235757 8.6239291848
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.368596433631794
@@ 2 2 -104.250395889411408
@@ 2 3 -104.200308578676768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1040 %
Double Excitation Contribution : 9.8960 %
||T1||/||T2|| : 3.0175
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 | 6 | | 0.932807 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.173272 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.159002 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.117680 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.067498 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.070971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.189846
Printed all double excitations greater than 0.062916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3227 %
Double Excitation Contribution : 9.6773 %
||T1||/||T2|| : 3.0551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 7 | | 0.931355 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.077930 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.148970 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.080836 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.084259 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.078160 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.124269 |
| 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.190076
Printed all double excitations greater than 0.062217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4222 %
Double Excitation Contribution : 71.5778 %
||T1||/||T2|| : 0.6301
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 | 6 | | 0.187246 |
| 2 1 | 3 2 | 8 | | 0.491260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.500447 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.206185 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.520512 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.295483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.106625
Printed all double excitations greater than 0.169207
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= 0.316924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148640 4.044692
2 0.266840 7.261089
3 0.316948 8.624594
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.200284158611808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1051 %
Double Excitation Contribution : 9.8949 %
||T1||/||T2|| : 3.0177
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 | 6 | | 0.932816 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.173255 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.159001 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.117669 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.067496 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.070972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.189847
Printed all double excitations greater than 0.062912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3227 %
Double Excitation Contribution : 9.6773 %
||T1||/||T2|| : 3.0551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 7 | | 0.931359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.077920 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.148967 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.080836 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.084260 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.078168 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.124268 |
| 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.190077
Printed all double excitations greater than 0.062217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4212 %
Double Excitation Contribution : 71.5788 %
||T1||/||T2|| : 0.6301
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 | 6 | | 0.187220 |
| 2 1 | 3 2 | 8 | | 0.491263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.500449 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.206189 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.520516 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.295488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.106623
Printed all double excitations greater than 0.169208
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= 0.266840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148665 4.045372
2 0.266864 7.261737
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.250368234310059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1188 %
Double Excitation Contribution : 9.8812 %
||T1||/||T2|| : 3.0200
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 | 6 | | 0.932893 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.173126 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.158919 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.117529 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.067444 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.071007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.189862
Printed all double excitations greater than 0.062869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3351 %
Double Excitation Contribution : 9.6649 %
||T1||/||T2|| : 3.0572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 7 | | 0.931436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.077848 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.148836 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.080769 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.084241 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.078092 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.124193 |
| 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.190090
Printed all double excitations greater than 0.062177
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148720 4.046879
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.368512089794635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1532 %
Double Excitation Contribution : 9.8468 %
||T1||/||T2|| : 3.0258
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 | 6 | | 0.933089 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.172844 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.158738 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.116989 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.067209 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.071137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.189898
Printed all double excitations greater than 0.062759
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.326178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1097818434 2.9873159208
2 0.2275624628 6.1922896080
3 0.3131471172 8.5211665209
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.407450310991635
@@ 2 2 -104.289669691583242
@@ 2 3 -104.204085037200869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2258 %
Double Excitation Contribution (+/-): 0.0158 % / 0.7584 %
||T1||/||T2|| : 11.3209
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 | 6 | | 0.862478 |
| 2 1 | 2 2 | 7 | | -0.489801 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.050782 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.041759 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.026974 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.020051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4107 %
Double Excitation Contribution (+/-): 0.0108 % / 1.5784 %
||T1||/||T2|| : 7.8691
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 | 6 | | 0.480056 |
| 2 1 | 2 2 | 7 | | 0.846883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.059208 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.058416 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.044903 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.039441 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.046117 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.026112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6563 %
Double Excitation Contribution (+/-): 0.0593 % / 90.2845 %
||T1||/||T2|| : 0.3269
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 | 6 | | 0.246797 |
| 2 1 | 2 2 | 7 | | -0.086870 |
| 2 1 | 3 2 | 8 | | -0.166006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.473270 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.204602 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.604984 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.406765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.062149
Printed all double excitations greater than 0.190099
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= 0.313147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109782 2.987333
2 0.227564 6.192324
3 0.313202 8.522649
Converged root to diff. -0.000054 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.204030574853405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2260 %
Double Excitation Contribution (+/-): 0.0158 % / 0.7582 %
||T1||/||T2|| : 11.3224
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 | 6 | | 0.862479 |
| 2 1 | 2 2 | 7 | | -0.489804 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.050772 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.041756 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.026967 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.020050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4109 %
Double Excitation Contribution (+/-): 0.0108 % / 1.5783 %
||T1||/||T2|| : 7.8694
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 | 6 | | 0.480072 |
| 2 1 | 2 2 | 7 | | 0.846874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.059223 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.058420 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.044884 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.039436 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.046104 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.026112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6511 %
Double Excitation Contribution (+/-): 0.0593 % / 90.2897 %
||T1||/||T2|| : 0.3268
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 | 6 | | 0.246685 |
| 2 1 | 2 2 | 7 | | -0.086899 |
| 2 1 | 3 2 | 8 | | -0.166002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.473276 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.204606 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.605005 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.406780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.062132
Printed all double excitations greater than 0.190104
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= 0.227564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109784 2.987374
2 0.227583 6.192845
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.289649287547519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2263 %
Double Excitation Contribution (+/-): 0.0158 % / 0.7579 %
||T1||/||T2|| : 11.3247
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 | 6 | | 0.862467 |
| 2 1 | 2 2 | 7 | | -0.489826 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.050757 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.041747 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.026941 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.020057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4141 %
Double Excitation Contribution (+/-): 0.0108 % / 1.5751 %
||T1||/||T2|| : 7.8776
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 | 6 | | 0.480166 |
| 2 1 | 2 2 | 7 | | 0.846844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.059174 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.058388 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.044832 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.039409 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.045998 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.026147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025186
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.109784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109798 2.987764
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.407433841965101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2288 %
Double Excitation Contribution (+/-): 0.0157 % / 0.7555 %
||T1||/||T2|| : 11.3434
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 | 6 | | 0.862484 |
| 2 1 | 2 2 | 7 | | -0.489821 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.050650 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.041686 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.026875 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.020067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017563
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.325567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1486357208 4.0445837057
2 0.2668362650 7.2609841283
3 0.3169235757 8.6239291848
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.368596433631794
@@ 3 2 -104.250395889411408
@@ 3 3 -104.200308578676768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1040 %
Double Excitation Contribution : 9.8960 %
||T1||/||T2|| : 3.0175
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 | 6 | | 0.932807 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.173272 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.159002 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.117680 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.067498 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.070971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.189846
Printed all double excitations greater than 0.062916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3227 %
Double Excitation Contribution : 9.6773 %
||T1||/||T2|| : 3.0551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 7 | | 0.931355 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.077930 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.148970 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.080836 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.084259 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.078160 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.124269 |
| 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.190076
Printed all double excitations greater than 0.062217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4222 %
Double Excitation Contribution : 71.5778 %
||T1||/||T2|| : 0.6301
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 | 6 | | 0.187246 |
| 3 1 | 3 2 | 8 | | 0.491260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.500447 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.206185 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.520512 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.295483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.106625
Printed all double excitations greater than 0.169207
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= 0.316924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148640 4.044692
2 0.266840 7.261089
3 0.316948 8.624594
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.200284158611808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1051 %
Double Excitation Contribution : 9.8949 %
||T1||/||T2|| : 3.0177
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 | 6 | | 0.932816 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.173255 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.159001 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.117669 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.067496 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.070972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.189847
Printed all double excitations greater than 0.062912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3227 %
Double Excitation Contribution : 9.6773 %
||T1||/||T2|| : 3.0551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 7 | | 0.931359 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.077920 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.148967 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.080836 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.084260 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.078168 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.124268 |
| 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.190077
Printed all double excitations greater than 0.062217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4212 %
Double Excitation Contribution : 71.5788 %
||T1||/||T2|| : 0.6301
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 | 6 | | 0.187220 |
| 3 1 | 3 2 | 8 | | 0.491263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.500449 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.206189 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.520516 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.295488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.106623
Printed all double excitations greater than 0.169208
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= 0.266840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148665 4.045372
2 0.266864 7.261737
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.250368234310059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1188 %
Double Excitation Contribution : 9.8812 %
||T1||/||T2|| : 3.0200
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 | 6 | | 0.932893 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.173126 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.158919 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.117529 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.067444 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.071007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.189862
Printed all double excitations greater than 0.062869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3351 %
Double Excitation Contribution : 9.6649 %
||T1||/||T2|| : 3.0572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 7 | | 0.931436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.077848 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.148836 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.080769 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.084241 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.078092 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.124193 |
| 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.190090
Printed all double excitations greater than 0.062177
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148720 4.046879
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.368512089794635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1532 %
Double Excitation Contribution : 9.8468 %
||T1||/||T2|| : 3.0258
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 | 6 | | 0.933089 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.172844 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.158738 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.116989 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.067209 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.071137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.189898
Printed all double excitations greater than 0.062759
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.326178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1097818434 2.9873159208
2 0.2275624628 6.1922896080
3 0.3131471172 8.5211665209
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.407450310991635
@@ 3 2 -104.289669691583242
@@ 3 3 -104.204085037200869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2258 %
Double Excitation Contribution (+/-): 0.0158 % / 0.7584 %
||T1||/||T2|| : 11.3209
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 | 6 | | 0.862478 |
| 3 1 | 2 2 | 7 | | -0.489801 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.050782 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.041759 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.026974 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.020051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4107 %
Double Excitation Contribution (+/-): 0.0108 % / 1.5784 %
||T1||/||T2|| : 7.8691
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 | 6 | | 0.480056 |
| 3 1 | 2 2 | 7 | | 0.846883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.059208 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.058416 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.044903 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.039441 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.046117 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.026112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6563 %
Double Excitation Contribution (+/-): 0.0593 % / 90.2845 %
||T1||/||T2|| : 0.3269
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 | 6 | | 0.246797 |
| 3 1 | 2 2 | 7 | | -0.086870 |
| 3 1 | 3 2 | 8 | | -0.166006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.473270 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.204602 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.604984 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.406765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.062149
Printed all double excitations greater than 0.190099
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= 0.313147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109782 2.987333
2 0.227564 6.192324
3 0.313202 8.522649
Converged root to diff. -0.000054 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.204030574853405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2260 %
Double Excitation Contribution (+/-): 0.0158 % / 0.7582 %
||T1||/||T2|| : 11.3224
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 | 6 | | 0.862479 |
| 3 1 | 2 2 | 7 | | -0.489804 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.050772 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.041756 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.026967 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.020050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4109 %
Double Excitation Contribution (+/-): 0.0108 % / 1.5783 %
||T1||/||T2|| : 7.8694
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 | 6 | | 0.480072 |
| 3 1 | 2 2 | 7 | | 0.846874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.059223 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.058420 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.044884 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.039436 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.046104 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.026112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6511 %
Double Excitation Contribution (+/-): 0.0593 % / 90.2897 %
||T1||/||T2|| : 0.3268
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 | 6 | | 0.246685 |
| 3 1 | 2 2 | 7 | | -0.086899 |
| 3 1 | 3 2 | 8 | | -0.166002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.473276 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.204606 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.605005 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.406780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.062132
Printed all double excitations greater than 0.190104
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= 0.227564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109784 2.987374
2 0.227583 6.192845
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.289649287547519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2263 %
Double Excitation Contribution (+/-): 0.0158 % / 0.7579 %
||T1||/||T2|| : 11.3247
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 | 6 | | 0.862467 |
| 3 1 | 2 2 | 7 | | -0.489826 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.050757 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.041747 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.026941 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.020057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4141 %
Double Excitation Contribution (+/-): 0.0108 % / 1.5751 %
||T1||/||T2|| : 7.8776
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 | 6 | | 0.480166 |
| 3 1 | 2 2 | 7 | | 0.846844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.059174 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.058388 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.044832 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.039409 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.045998 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.026147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025186
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.109784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109798 2.987764
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.407433841965101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2288 %
Double Excitation Contribution (+/-): 0.0157 % / 0.7555 %
||T1||/||T2|| : 11.3434
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 | 6 | | 0.862484 |
| 3 1 | 2 2 | 7 | | -0.489821 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.050650 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.041686 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.026875 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.020067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017563
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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= 0.424064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2908629470 7.9147834042
2 0.3849814040 10.4758768985
3 0.4161376043 11.3236802351
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.226369207385986
@@ 4 2 -104.132250750399763
@@ 4 3 -104.101094550111554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.7225 %
Double Excitation Contribution : 63.2775 %
||T1||/||T2|| : 0.7618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.605873 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.467574 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.387207 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.387207 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.283888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.121198
Printed all double excitations greater than 0.159094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5486 %
Double Excitation Contribution : 61.4514 %
||T1||/||T2|| : 0.7920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.620748 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.595283 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.220115 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.220115 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.184877 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.190191 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.179388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.124175
Printed all double excitations greater than 0.156782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0200 %
Double Excitation Contribution : 99.9800 %
||T1||/||T2|| : 0.0141
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 | 10 | | -0.009372 |
| 2 3 | 2 1 | 11 | | -0.003086 |
| 3 2 | 1 1 | 5 | | 0.009372 |
| 3 2 | 2 1 | 6 | | 0.003086 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.669579 |
| 3 2 1 1 | 3 1 2 2 | 8 6 | 128 | 0.221849 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.669579 |
| 3 2 1 1 | 1 3 2 2 | 6 8 | 174 | -0.221849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.002827
Printed all double excitations greater than 0.199980
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= 0.416138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290876 7.915152
2 0.384998 10.476329
3 0.416158 11.324225
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.101074529128624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.7312 %
Double Excitation Contribution : 63.2688 %
||T1||/||T2|| : 0.7619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.605946 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.467505 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.387181 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.387181 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.283910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.121213
Printed all double excitations greater than 0.159083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5418 %
Double Excitation Contribution : 61.4582 %
||T1||/||T2|| : 0.7919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.620693 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.595325 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.220150 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.220150 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.184852 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.190187 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.179386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.124164
Printed all double excitations greater than 0.156791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0200 %
Double Excitation Contribution : 99.9800 %
||T1||/||T2|| : 0.0141
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 | 10 | | -0.009372 |
| 2 3 | 2 1 | 11 | | -0.003086 |
| 3 2 | 1 1 | 5 | | 0.009372 |
| 3 2 | 2 1 | 6 | | 0.003086 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.669579 |
| 3 2 1 1 | 3 1 2 2 | 8 6 | 128 | 0.221849 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.669579 |
| 3 2 1 1 | 1 3 2 2 | 6 8 | 174 | -0.221849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.002827
Printed all double excitations greater than 0.199980
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= 0.384998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290929 7.916585
2 0.385064 10.478125
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.132168133561620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.7663 %
Double Excitation Contribution : 63.2337 %
||T1||/||T2|| : 0.7625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.606235 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.467245 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.387075 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.387075 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.283986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.121270
Printed all double excitations greater than 0.159039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5287 %
Double Excitation Contribution : 61.4713 %
||T1||/||T2|| : 0.7917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.620587 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.595390 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.220362 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.220362 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.184687 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.190197 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.179265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.124143
Printed all double excitations greater than 0.156807
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291082 7.920744
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291082 7.920738
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.226150396872612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8824 %
Double Excitation Contribution : 63.1176 %
||T1||/||T2|| : 0.7644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.607191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.466570 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.386726 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.386726 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.283846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.121462
Printed all double excitations greater than 0.158893
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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= 0.428170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3123642508 8.4998636414
2 0.3354377362 9.1277251192
3 0.4204115574 11.4399804142
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.204867903640348
@@ 4 2 -104.181794418184467
@@ 4 3 -104.096820597041415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1038 %
Double Excitation Contribution (+/-): 0.0698 % / 99.8264 %
||T1||/||T2|| : 0.0322
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 | 10 | | 0.019321 |
| 2 3 | 2 1 | 11 | | -0.011923 |
| 3 2 | 1 1 | 5 | | -0.019321 |
| 3 2 | 2 1 | 6 | | 0.011922 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.664756 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.473452 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.473452 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.254103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.006442
Printed all double excitations greater than 0.199896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9251 %
Double Excitation Contribution (+/-): 0.0122 % / 1.0627 %
||T1||/||T2|| : 9.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.994506 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.062711 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.045105 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.044462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5192 %
Double Excitation Contribution (+/-): 0.0520 % / 97.4288 %
||T1||/||T2|| : 0.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.156190 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.655073 |
| 3 2 1 1 | 3 1 2 2 | 8 6 | (-) 128 | 0.214888 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.655072 |
| 3 2 1 1 | 1 3 2 2 | 6 8 | (-) 174 | -0.214887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.031744
Printed all double excitations greater than 0.197465
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= 0.420412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312387 8.500478
2 0.335438 9.127744
3 0.420432 11.440531
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.096800369229896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1038 %
Double Excitation Contribution (+/-): 0.0698 % / 99.8264 %
||T1||/||T2|| : 0.0322
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 | 10 | | 0.019321 |
| 2 3 | 2 1 | 11 | | -0.011923 |
| 3 2 | 1 1 | 5 | | -0.019321 |
| 3 2 | 2 1 | 6 | | 0.011922 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.664756 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.473452 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.473452 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.254103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.006442
Printed all double excitations greater than 0.199896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9252 %
Double Excitation Contribution (+/-): 0.0122 % / 1.0626 %
||T1||/||T2|| : 9.5938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.994507 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.062712 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.045100 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.044461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5188 %
Double Excitation Contribution (+/-): 0.0521 % / 97.4292 %
||T1||/||T2|| : 0.1607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.156170 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.655071 |
| 3 2 1 1 | 3 1 2 2 | 8 6 | (-) 128 | 0.214892 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.655070 |
| 3 2 1 1 | 1 3 2 2 | 6 8 | (-) 174 | -0.214892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.031741
Printed all double excitations greater than 0.197465
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= 0.335438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312628 8.507051
2 0.335445 9.127911
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.181787582536984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1043 %
Double Excitation Contribution (+/-): 0.0697 % / 99.8259 %
||T1||/||T2|| : 0.0323
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 | 10 | | 0.019378 |
| 2 3 | 2 1 | 11 | | -0.011944 |
| 3 2 | 1 1 | 5 | | -0.019378 |
| 3 2 | 2 1 | 6 | | 0.011944 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.664646 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.473476 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.473476 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.254053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.006460
Printed all double excitations greater than 0.199896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9252 %
Double Excitation Contribution (+/-): 0.0122 % / 1.0626 %
||T1||/||T2|| : 9.5938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.994507 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.062712 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.045100 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.044461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020734
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312691 8.508743
Converged root to diff. -0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.204541607857934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1043 %
Double Excitation Contribution (+/-): 0.0697 % / 99.8259 %
||T1||/||T2|| : 0.0323
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 | 10 | | 0.019378 |
| 2 3 | 2 1 | 11 | | -0.011944 |
| 3 2 | 1 1 | 5 | | -0.019378 |
| 3 2 | 2 1 | 6 | | 0.011944 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.664646 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.473476 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.473476 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.254053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.006460
Printed all double excitations greater than 0.199896
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.3542370937
Total MP2 energy: -104.4954210364
Total CC2 energy: -104.4968459553
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1342149 | 3.65217 | 29456.769 | 97.20 |
| ^1A1 | 2 | 0.2154600 | 5.86297 | 47288.014 | 98.56 |
| ^1A1 | 3 | 0.2252023 | 6.12807 | 49426.187 | 98.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1021419 | 2.77942 | 22417.560 | 99.79 |
| ^3A1 | 2 | 0.1843195 | 5.01559 | 40453.449 | 99.58 |
| ^3A1 | 3 | 0.1955508 | 5.32121 | 42918.429 | 99.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1534686 | 4.17609 | 33682.455 | 96.62 |
| ^1B1 | 2 | 0.2721045 | 7.40434 | 59720.044 | 97.10 |
| ^1B1 | 3 | 0.3770206 | 10.25925 | 82746.463 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1056805 | 2.87571 | 23194.181 | 99.78 |
| ^3B1 | 2 | 0.2269476 | 6.17556 | 49809.231 | 99.60 |
| ^3B1 | 3 | 0.3463346 | 9.42424 | 76011.655 | 99.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1534686 | 4.17609 | 33682.455 | 96.62 |
| ^1B2 | 2 | 0.2721045 | 7.40434 | 59720.044 | 97.10 |
| ^1B2 | 3 | 0.3770206 | 10.25925 | 82746.463 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1056805 | 2.87571 | 23194.181 | 99.78 |
| ^3B2 | 2 | 0.2269476 | 6.17556 | 49809.231 | 99.60 |
| ^3B2 | 3 | 0.3463346 | 9.42424 | 76011.655 | 99.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3568793 | 9.71118 | 78325.953 | 94.18 |
| ^1A2 | 2 | 0.5750003 | 15.64655 | 126197.974 | 1.26 |
| ^1A2 | 3 | 0.7139200 | 19.42675 | 156687.338 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3325153 | 9.04820 | 72978.670 | 99.87 |
| ^3A2 | 2 | 0.5720526 | 15.56634 | 125551.043 | 0.05 |
| ^3A2 | 3 | 0.7138974 | 19.42614 | 156682.364 | 0.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.3626310376
2 ^1A1 -104.2813859065
3 ^1A1 -104.2716436761
1 ^3A1 -104.3947040361
2 ^3A1 -104.3125264800
3 ^3A1 -104.3012952006
1 ^1B1 -104.3433773953
2 ^1B1 -104.2247414109
3 ^1B1 -104.1198253276
1 ^3B1 -104.3911654897
2 ^3B1 -104.2698983980
3 ^3B1 -104.1505113701
1 ^1B2 -104.3433773953
2 ^1B2 -104.2247414109
3 ^1B2 -104.1198253276
1 ^3B2 -104.3911654897
2 ^3B2 -104.2698983980
3 ^3B2 -104.1505113701
1 ^1A2 -104.1399666526
2 ^1A2 -103.9218456705
3 ^1A2 -103.7829259056
1 ^3A2 -104.1643306670
2 ^3A2 -103.9247933061
3 ^3A2 -103.7829485699
Total SCF energy: -104.3542370937
Total RSTAR energy: -104.4968459553
Total CCSD energy: -104.5155494159
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1311334 | 3.56832 | 28780.452 | 92.97 |
| ^1A1 | 2 | 0.2158562 | 5.87375 | 47374.963 | 95.83 |
| ^1A1 | 3 | 0.2247233 | 6.11503 | 49321.073 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1063928 | 2.89509 | 23350.516 | 99.43 |
| ^3A1 | 2 | 0.1856673 | 5.05226 | 40749.261 | 98.87 |
| ^3A1 | 3 | 0.1984818 | 5.40096 | 43561.709 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1496886 | 4.07324 | 32852.860 | 90.99 |
| ^1B1 | 2 | 0.2677613 | 7.28616 | 58766.811 | 91.17 |
| ^1B1 | 3 | 0.3255669 | 8.85913 | 71453.669 | 33.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1095022 | 2.97971 | 24032.944 | 99.29 |
| ^3B1 | 2 | 0.2279198 | 6.20201 | 50022.619 | 98.59 |
| ^3B1 | 3 | 0.3261777 | 8.87575 | 71587.736 | 15.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1496886 | 4.07324 | 32852.860 | 90.99 |
| ^1B2 | 2 | 0.2677613 | 7.28616 | 58766.811 | 91.17 |
| ^1B2 | 3 | 0.3255669 | 8.85913 | 71453.669 | 33.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1095022 | 2.97971 | 24032.944 | 99.29 |
| ^3B2 | 2 | 0.2279198 | 6.20201 | 50022.619 | 98.59 |
| ^3B2 | 3 | 0.3261777 | 8.87575 | 71587.736 | 15.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2960235 | 8.05521 | 64969.649 | 41.07 |
| ^1A2 | 2 | 0.3913505 | 10.64919 | 85891.507 | 36.97 |
| ^1A2 | 3 | 0.4240642 | 11.53937 | 93071.334 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3216395 | 8.75226 | 70591.720 | 0.12 |
| ^3A2 | 2 | 0.3355173 | 9.12989 | 73637.542 | 99.04 |
| ^3A2 | 3 | 0.4281704 | 11.65111 | 93972.549 | 2.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.3844160255
2 ^1A1 -104.2996932006
3 ^1A1 -104.2908260695
1 ^3A1 -104.4091566372
2 ^3A1 -104.3298821198
3 ^3A1 -104.3170676632
1 ^1B1 -104.3658607700
2 ^1B1 -104.2477881186
3 ^1B1 -104.1899825407
1 ^3B1 -104.4060472627
2 ^3B1 -104.2876295924
3 ^3B1 -104.1893716854
1 ^1B2 -104.3658607700
2 ^1B2 -104.2477881186
3 ^1B2 -104.1899825407
1 ^3B2 -104.4060472627
2 ^3B2 -104.2876295924
3 ^3B2 -104.1893716854
1 ^1A2 -104.2195259131
2 ^1A2 -104.1241989100
3 ^1A2 -104.0914852140
1 ^3A2 -104.1939098684
2 ^3A2 -104.1800320846
3 ^3A2 -104.0873789723
Total SCF energy: -104.3542370937
Total RSTAR energy: -104.5155494159
Total CC3 energy: -104.5172321544
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1306585 | 3.55540 | 28676.233 | 92.25 |
| ^1A1 | 2 | 0.2153655 | 5.86039 | 47267.267 | 95.53 |
| ^1A1 | 3 | 0.2238586 | 6.09150 | 49131.285 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1067652 | 2.90523 | 23432.250 | 99.39 |
| ^3A1 | 2 | 0.1856863 | 5.05278 | 40753.425 | 98.68 |
| ^3A1 | 3 | 0.1986049 | 5.40431 | 43588.741 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1487201 | 4.04688 | 32640.281 | 90.15 |
| ^1B1 | 2 | 0.2668639 | 7.26174 | 58569.860 | 90.34 |
| ^1B1 | 3 | 0.3169480 | 8.62459 | 69562.044 | 28.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1097983 | 2.98776 | 24097.944 | 99.23 |
| ^3B1 | 2 | 0.2275829 | 6.19284 | 49948.665 | 98.41 |
| ^3B1 | 3 | 0.3132016 | 8.52265 | 68739.801 | 9.65 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1487201 | 4.04688 | 32640.281 | 90.15 |
| ^1B2 | 2 | 0.2668639 | 7.26174 | 58569.860 | 90.34 |
| ^1B2 | 3 | 0.3169480 | 8.62459 | 69562.044 | 28.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1097983 | 2.98776 | 24097.944 | 99.23 |
| ^3B2 | 2 | 0.2275829 | 6.19284 | 49948.665 | 98.41 |
| ^3B2 | 3 | 0.3132016 | 8.52265 | 68739.801 | 9.65 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2910818 | 7.92074 | 63885.061 | 36.88 |
| ^1A2 | 2 | 0.3850640 | 10.47813 | 84511.783 | 38.53 |
| ^1A2 | 3 | 0.4161576 | 11.32423 | 91336.041 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3126905 | 8.50874 | 68627.642 | 0.10 |
| ^3A2 | 2 | 0.3354446 | 9.12791 | 73621.573 | 98.93 |
| ^3A2 | 3 | 0.4204318 | 11.44053 | 92274.110 | 2.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.3865736231
2 ^1A1 -104.3018666357
3 ^1A1 -104.2933735445
1 ^3A1 -104.4104669677
2 ^3A1 -104.3315458839
3 ^3A1 -104.3186272352
1 ^1B1 -104.3685120898
2 ^1B1 -104.2503682343
3 ^1B1 -104.2002841586
1 ^3B1 -104.4074338420
2 ^3B1 -104.2896492875
3 ^3B1 -104.2040305749
1 ^1B2 -104.3685120898
2 ^1B2 -104.2503682343
3 ^1B2 -104.2002841586
1 ^3B2 -104.4074338420
2 ^3B2 -104.2896492875
3 ^3B2 -104.2040305749
1 ^1A2 -104.2261503969
2 ^1A2 -104.1321681336
3 ^1A2 -104.1010745291
1 ^3A2 -104.2045416079
2 ^3A2 -104.1817875825
3 ^3A2 -104.0968003692
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 433.056 69.663
Date and time (Linux) : Wed Oct 9 16:44:56 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 minutes 13 seconds
Total wall time used in DALTON: 1 minute 10 seconds
Date and time (Linux) : Wed Oct 9 16:44:56 2019
Host name : nazare079.cluster
Reference in New Issue Copy Permalink