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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 16:42:08 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.900
*******************************************************************
*********** 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 0.78212099 Isotope 1
3 : 0.00000000 0.00000000 -2.11787901 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 -2.1178790115
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7821209885
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.066777 0.000000 1.000000 0.000000
IC 12.066777 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 41881.85 MHz ( 1.397028 cm-1)
@ Nuclear repulsion energy : 9.310344827586 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 0.68545186 1.74224474 5.81150290
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
-26.383119 -2.502174 -1.596850 -0.718359 -0.181687
-0.107011
Huckel EWMO eigenvalues for symmetry : 2
-0.736365 -0.123635
Huckel EWMO eigenvalues for symmetry : 3
-0.736365 -0.123635
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:42:08 2019
Host name : nazare076.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
-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 -106.856137811 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.976526
@ MULPOP Li 0.73; F -0.73;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.923819657 7.66D-01 -6.77D-02 4 1 1 0
Virial theorem: -V/T = 2.012671
@ MULPOP Li 0.55; F -0.55;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.943824031 8.38D-02 -2.00D-02 4 1 1 0
Virial theorem: -V/T = 2.001199
@ MULPOP Li 0.61; F -0.61;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.944539716 1.60D-02 -7.16D-04 4 1 1 0
Virial theorem: -V/T = 2.000037
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.944599324 2.72D-03 -5.96D-05 4 1 1 0
Virial theorem: -V/T = 2.000087
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 6 -106.944601247 4.04D-04 -1.92D-06 4 1 1 0
Virial theorem: -V/T = 2.000105
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 7 -106.944601290 1.10D-04 -4.21D-08 4 1 1 0
Virial theorem: -V/T = 2.000107
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 8 -106.944601292 1.79D-05 -2.24D-09 4 1 1 0
Virial theorem: -V/T = 2.000107
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 9 -106.944601292 3.17D-06 -5.00D-11 4 1 1 0
Virial theorem: -V/T = 2.000107
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 10 -106.944601292 4.06D-07 -7.82D-13 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.944601291848 4.06D-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 -26.11555602 -2.44195876 -1.37708947 -0.49330015 -0.00164092
0.08674947 0.15361497 0.29667459 0.36660262 0.53206217
0.77053977 1.69450972 2.45281177 4.15822233 4.15939286
8.39634999
2 B1 -0.46837662 0.05009185 0.19427055 0.44011874 1.79868169
4.15447233
3 B2 -0.46837662 0.05009185 0.19427055 0.44011874 1.79868169
4.15447233
4 A2 0.36660262 4.15822233
E(LUMO) : -0.00164092 au (symmetry 1)
- E(HOMO) : -0.46837662 au (symmetry 2)
------------------------------------------
gap : 0.46673570 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.944601291848
@ Nuclear repulsion: 9.310344827586
@ Electronic energy: -116.254946119435
@ Final gradient norm: 0.000000406356
Date and time (Linux) : Wed Oct 9 16:42:08 2019
Host name : nazare076.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 0.0004 1.0012 0.0697 0.0913 -0.1522 0.1087 -0.4378
2 Li :s 0.0011 0.0120 -0.0320 -0.0996 -0.0780 0.0653 -1.3339
3 Li :s -0.0002 -0.0034 -0.0013 0.0575 0.8852 -0.4364 1.5766
4 Li :pz 0.0008 -0.0067 -0.0399 -0.0718 -0.1899 0.4449 0.6626
5 Li :pz -0.0002 0.0029 0.0048 0.0586 -0.4185 -1.0847 -0.2924
6 Li :dxx -0.0002 -0.0026 0.0037 -0.0057 -0.0022 -0.0697 -0.0357
7 Li :dyy -0.0002 -0.0026 0.0037 -0.0057 -0.0022 -0.0697 -0.0357
8 Li :dzz 0.0001 -0.0035 -0.0058 0.0186 0.0256 0.0607 -0.1731
9 F :s 1.0005 -0.0007 0.0099 0.0064 0.0009 0.0099 0.0002
10 F :s 0.0035 0.0248 -0.9419 0.0896 -0.0236 0.1148 -0.0371
11 F :s -0.0021 -0.0005 -0.0329 -0.0210 -0.0204 -0.0695 0.0057
12 F :pz -0.0005 -0.0164 0.0363 0.9171 0.0270 0.0200 -0.0353
13 F :pz 0.0006 0.0052 0.0117 0.0788 0.0103 0.0861 0.0135
Orbital 8 9 10 11 12 13 14
1 Li :s 0.2759 0.0000 -0.3040 -1.0897 0.4381 0.5673 -0.0000
2 Li :s 0.7752 0.0000 -0.7538 -4.3570 0.9269 1.4415 0.0000
3 Li :s -0.7788 -0.0000 0.4380 -0.2304 -0.1985 -0.2341 0.0000
4 Li :pz 0.7794 0.0000 -1.3279 -0.3058 0.1275 1.0876 0.0000
5 Li :pz -0.4860 -0.0000 0.4032 0.1552 -0.1608 -0.2848 -0.0000
6 Li :dxx 0.2639 -0.4999 0.2399 1.1662 -0.1183 -0.3012 -0.0214
7 Li :dyy 0.2639 0.4999 0.2399 1.1662 -0.1183 -0.3012 0.0214
8 Li :dzz -0.2791 -0.0000 -0.7634 1.0910 -0.2703 0.1981 -0.0000
9 F :s -0.0033 0.0000 -0.0722 -0.0097 -0.0343 0.7501 0.0000
10 F :s -0.1282 0.0000 0.1333 0.0641 -0.1614 3.0412 0.0000
11 F :s -0.0139 -0.0000 1.3219 0.1945 0.2144 -4.8114 -0.0000
12 F :pz 0.2026 -0.0000 0.0088 -0.0973 -1.3858 -0.1515 0.0000
13 F :pz 0.1067 0.0000 -0.2130 -0.3307 1.8236 0.4465 -0.0000
14 F :dxx 0.0015 -0.0033 -0.0283 -0.0023 -0.0130 0.1501 0.5003
15 F :dyy 0.0015 0.0033 -0.0283 -0.0023 -0.0130 0.1501 -0.5003
16 F :dzz -0.0021 -0.0000 -0.0222 -0.0059 -0.0037 0.1557 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1341 0.0324 -1.2362 0.4736 -0.3605 0.0799
2 Li :px 0.0105 -1.0139 0.7784 -0.1477 0.0776 -0.0367
3 Li :dxz -0.0658 0.1014 0.2733 1.0936 -0.4076 0.0699
4 F :px -0.9056 0.1024 0.1457 -0.2853 -1.3935 0.0531
5 F :px -0.0463 0.0056 0.0223 -0.3140 1.9401 -0.0998
6 F :dxz 0.0084 -0.0002 0.0041 -0.0034 0.0182 1.0017
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1341 0.0324 -1.2362 0.4736 -0.3605 0.0799
2 Li :py 0.0105 -1.0139 0.7784 -0.1477 0.0776 -0.0367
3 Li :dyz -0.0658 0.1014 0.2733 1.0936 -0.4076 0.0699
4 F :py -0.9056 0.1024 0.1457 -0.2853 -1.3935 0.0531
5 F :py -0.0463 0.0056 0.0223 -0.3140 1.9401 -0.0998
6 F :dyz 0.0084 -0.0002 0.0041 -0.0034 0.0182 1.0017
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9997 -0.0428
2 F :dxy -0.0065 1.0006
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 16:42:08 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -107.1589262693217250
Iter. 1: Coupled cluster CC2 energy : -107.1586734887512051
Iter. 2: Coupled cluster CC2 energy : -107.1618365947137050
Iter. 3: Coupled cluster CC2 energy : -107.1631529583787739
Iter. 4: Coupled cluster CC2 energy : -107.1632317598228639
Iter. 5: Coupled cluster CC2 energy : -107.1632243508173445
Iter. 6: Coupled cluster CC2 energy : -107.1632376822669386
Iter. 7: Coupled cluster CC2 energy : -107.1632428857849675
Iter. 8: Coupled cluster CC2 energy : -107.1632416121855442
Iter. 9: Coupled cluster CC2 energy : -107.1632413540852724
Iter. 10: Coupled cluster CC2 energy : -107.1632413314659260
Iter. 11: Coupled cluster CC2 energy : -107.1632411299506344
Iter. 12: Coupled cluster CC2 energy : -107.1632410642041577
Iter. 13: Coupled cluster CC2 energy : -107.1632410944632312
Iter. 14: Coupled cluster CC2 energy : -107.1632410998051625
CC2 energy converged to within 0.10D-07 is -107.163241099805
Final 2-norm of the CC vector function: 5.41956372D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9446012918
Total MP2 energy: -107.1589262693
Total CC2 energy: -107.1632410998
+--------------------------------------------+
! 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: 3130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1993266299 5.4239535092
2 0.2602853510 7.0827246891
3 0.2673648900 7.2753687451
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.963914469916503
@@ 1 2 -106.902955748848001
@@ 1 3 -106.895876209840495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9697 %
Double Excitation Contribution : 8.0303 %
||T1||/||T2|| : 3.3842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.895282 |
| 1 1 | 2 4 | 38 | | -0.287755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.097407 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.076232 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.073807 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.078438 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.092576 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.059575 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.073807 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.078438 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.092576 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.059575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.191802
Printed all double excitations greater than 0.056676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8941 %
Double Excitation Contribution : 7.1059 %
||T1||/||T2|| : 3.6156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.643535 |
| 2 2 | 2 1 | 50 | | 0.212987 |
| 3 3 | 1 1 | 54 | | -0.643535 |
| 3 3 | 2 1 | 55 | | -0.212987 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | 0.055309 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.055309 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.059979 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.075470 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.074045 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062594 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062594 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.059979 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.075470 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.074045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.192763
Printed all double excitations greater than 0.053314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3454 %
Double Excitation Contribution : 8.6546 %
||T1||/||T2|| : 3.2488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.656582 |
| 3 3 | 1 1 | 54 | | 0.656582 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.062254 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.073452 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.074133 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.106598 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.062455 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.063366 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.062455 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.063366 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.062254 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.073452 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.074133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.191150
Printed all double excitations greater than 0.058837
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1982501097 5.3946599041
2 0.2545674745 6.9271333570
3 0.2588134054 7.0426710141
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.964990990128484
@@ 1 2 -106.908673625267554
@@ 1 3 -106.904427694366902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7612 %
Double Excitation Contribution (+/-): 1.2110 % / 2.0278 %
||T1||/||T2|| : 5.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.912528 |
| 1 1 | 2 4 | 38 | | -0.302955 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.046770 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.039088 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.037301 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.039675 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043431 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.047099 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.037301 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.039675 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043431 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.047099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196735
Printed all double excitations greater than 0.035993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5836 %
Double Excitation Contribution (+/-): 1.0663 % / 1.3501 %
||T1||/||T2|| : 6.3549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.644457 |
| 2 2 | 2 1 | 50 | | 0.244300 |
| 3 3 | 1 1 | 54 | | 0.644457 |
| 3 3 | 2 1 | 55 | | 0.244300 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.035157 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.046383 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.035157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197569
Printed all double excitations greater than 0.031089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4185 %
Double Excitation Contribution (+/-): 0.7259 % / 1.8556 %
||T1||/||T2|| : 6.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.653805 |
| 2 2 | 2 1 | 50 | | -0.228075 |
| 3 3 | 1 1 | 54 | | 0.653805 |
| 3 3 | 2 1 | 55 | | 0.228075 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036340 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.051885 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.032768 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.032229 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.032768 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.032229 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197402
Printed all double excitations greater than 0.032134
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1925590869 5.2397992970
2 0.2682953256 7.3006871860
3 0.2835634990 7.7161553183
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.970682012895665
@@ 2 2 -106.894945774227423
@@ 2 3 -106.879677600839102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8522 %
Double Excitation Contribution : 8.1478 %
||T1||/||T2|| : 3.3576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.893609 |
| 1 2 | 2 1 | 22 | | -0.291203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.080520 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.065634 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.086913 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.092855 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.102526 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.063608 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.072795 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.077885 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.089490 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.057380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.191679
Printed all double excitations greater than 0.057089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2440 %
Double Excitation Contribution : 7.7560 %
||T1||/||T2|| : 3.4487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.906027 |
| 2 1 | 2 4 | 17 | | 0.303680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.080616 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.075845 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.093559 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059837 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.073304 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.072923 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.091798 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059826 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.093204 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.076271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192087
Printed all double excitations greater than 0.055699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6461 %
Double Excitation Contribution : 7.3539 %
||T1||/||T2|| : 3.5494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.255603 |
| 1 2 | 2 1 | 22 | | 0.881095 |
| 1 2 | 3 1 | 23 | | -0.246176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.064921 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.079529 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.074832 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.099665 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.063651 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.066706 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.063980 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.083675 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.057523 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.071013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.192506
Printed all double excitations greater than 0.054236
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1921569009 5.2288552592
2 0.2671647991 7.2699239947
3 0.2799483531 7.6177821940
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.971084198898637
@@ 2 2 -106.896076300740546
@@ 2 3 -106.883292746746960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0723 %
Double Excitation Contribution (+/-): 0.9218 % / 2.0059 %
||T1||/||T2|| : 5.7581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.912442 |
| 1 2 | 2 1 | 22 | | -0.314140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.040893 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.040090 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.042933 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.037501 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.052027 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.037088 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.034798 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.039695 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.042231 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.045653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197051
Printed all double excitations greater than 0.034221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0595 %
Double Excitation Contribution (+/-): 1.0099 % / 1.9306 %
||T1||/||T2|| : 5.7452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.923121 |
| 2 1 | 2 4 | 17 | | 0.324387 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.035380 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.036949 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043449 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047145 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.037231 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.034428 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.037063 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042929 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046661 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.046818 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.039026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197038
Printed all double excitations greater than 0.034296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3402 %
Double Excitation Contribution (+/-): 0.8337 % / 1.8260 %
||T1||/||T2|| : 6.0496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.277706 |
| 1 2 | 2 1 | 22 | | 0.888205 |
| 1 2 | 3 1 | 23 | | -0.263362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.036839 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.037132 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.046525 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.033338 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.037020 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041931 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | -0.033205 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | -0.035757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197322
Printed all double excitations greater than 0.032618
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1925590869 5.2397992970
2 0.2682953256 7.3006871860
3 0.2835634990 7.7161553183
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.970682012895665
@@ 3 2 -106.894945774227423
@@ 3 3 -106.879677600839102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8522 %
Double Excitation Contribution : 8.1478 %
||T1||/||T2|| : 3.3576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.893609 |
| 1 3 | 2 1 | 24 | | -0.291203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.089490 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.057380 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.086913 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.092855 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.102526 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.063608 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.080520 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.065634 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.072795 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.077885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.191679
Printed all double excitations greater than 0.057089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2440 %
Double Excitation Contribution : 7.7560 %
||T1||/||T2|| : 3.4487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.906027 |
| 3 1 | 2 4 | 17 | | 0.303680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.073304 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.072923 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.091798 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059826 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.080616 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.075845 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.093559 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059837 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.093204 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.076271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192087
Printed all double excitations greater than 0.055699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6461 %
Double Excitation Contribution : 7.3539 %
||T1||/||T2|| : 3.5494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.255603 |
| 1 3 | 2 1 | 24 | | 0.881095 |
| 1 3 | 3 1 | 25 | | -0.246176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.071013 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.064921 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.066706 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.063980 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.083675 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.057523 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.079529 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.074832 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.099665 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.063651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.192506
Printed all double excitations greater than 0.054236
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1921569009 5.2288552592
2 0.2671647991 7.2699239947
3 0.2799483531 7.6177821940
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.971084198898637
@@ 3 2 -106.896076300740546
@@ 3 3 -106.883292746746960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0723 %
Double Excitation Contribution (+/-): 0.9218 % / 2.0059 %
||T1||/||T2|| : 5.7581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.912442 |
| 1 3 | 2 1 | 24 | | -0.314140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.045653 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.040090 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.042933 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.052027 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.040893 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.037088 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.039695 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.037501 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.034798 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.042231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197051
Printed all double excitations greater than 0.034221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0595 %
Double Excitation Contribution (+/-): 1.0099 % / 1.9306 %
||T1||/||T2|| : 5.7452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.923121 |
| 3 1 | 2 4 | 17 | | 0.324387 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.037231 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.037063 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046661 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.035380 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.036949 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043449 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047145 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.046818 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.039026 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.034428 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197038
Printed all double excitations greater than 0.034296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3402 %
Double Excitation Contribution (+/-): 0.8337 % / 1.8260 %
||T1||/||T2|| : 6.0496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.277706 |
| 1 3 | 2 1 | 24 | | 0.888205 |
| 1 3 | 3 1 | 25 | | -0.263362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | -0.035757 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.033338 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041931 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.036839 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.037132 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.046525 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | -0.033205 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.037020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197322
Printed all double excitations greater than 0.032618
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2602862308 7.0827486309
2 0.2618462956 7.1252001530
3 0.3599394188 9.7944498182
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.902954869002031
@@ 4 2 -106.901394804222960
@@ 4 3 -106.803301680971714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1247 %
Double Excitation Contribution : 7.8753 %
||T1||/||T2|| : 3.4202
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 | 14 | | 0.640872 |
| 2 3 | 2 1 | 15 | | 0.212107 |
| 3 2 | 1 1 | 9 | | 0.640856 |
| 3 2 | 2 1 | 10 | | 0.212101 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.062719 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.060177 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.072195 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.056718 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063889 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.056717 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063888 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.062720 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.060178 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.072197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191963
Printed all double excitations greater than 0.056126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4947 %
Double Excitation Contribution : 7.5053 %
||T1||/||T2|| : 3.5105
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 | 14 | | -0.642770 |
| 2 3 | 2 1 | 15 | | -0.210576 |
| 3 2 | 1 1 | 9 | | 0.642821 |
| 3 2 | 2 1 | 10 | | 0.210593 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.055303 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.055661 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.058396 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071961 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.055656 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.064109 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.055307 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.055661 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.064114 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.055656 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.058391 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.192348
Printed all double excitations greater than 0.054792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2352 %
Double Excitation Contribution : 7.7648 %
||T1||/||T2|| : 3.4465
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 | 14 | | -0.210363 |
| 2 3 | 2 1 | 15 | | 0.641459 |
| 3 2 | 1 1 | 9 | | -0.210341 |
| 3 2 | 2 1 | 10 | | 0.641392 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.059507 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.062672 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.064584 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.070239 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.059512 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.062679 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.064589 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.070246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192078
Printed all double excitations greater than 0.055731
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2588136424 7.0426774628
2 0.2612938613 7.1101676518
3 0.3586852777 9.7603229012
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.904427457379043
@@ 4 2 -106.901947238494074
@@ 4 3 -106.804555822131590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4186 %
Double Excitation Contribution (+/-): 0.7259 % / 1.8555 %
||T1||/||T2|| : 6.1431
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 | 14 | | 0.653798 |
| 2 3 | 2 1 | 15 | | 0.228066 |
| 3 2 | 1 1 | 9 | | 0.653816 |
| 3 2 | 2 1 | 10 | | 0.228074 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036404 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032171 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032172 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197402
Printed all double excitations greater than 0.032134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2610 %
Double Excitation Contribution (+/-): 0.7539 % / 1.9851 %
||T1||/||T2|| : 5.9590
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 | 14 | | 0.658492 |
| 2 3 | 2 1 | 15 | | 0.217618 |
| 3 2 | 1 1 | 9 | | -0.658421 |
| 3 2 | 2 1 | 10 | | -0.217595 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.037091 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197242
Printed all double excitations greater than 0.033100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2266 %
Double Excitation Contribution (+/-): 0.8414 % / 1.9320 %
||T1||/||T2|| : 5.9209
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 | 14 | | -0.226980 |
| 2 3 | 2 1 | 15 | | 0.652723 |
| 3 2 | 1 1 | 9 | | -0.227029 |
| 3 2 | 2 1 | 10 | | 0.652877 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.035109 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.035100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.033307
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.1632410998051625
Iter. 1: Coupled cluster CCSD energy : -107.1551316952704695
Iter. 2: Coupled cluster CCSD energy : -107.1573963321910696
Iter. 3: Coupled cluster CCSD energy : -107.1587991903757313
Iter. 4: Coupled cluster CCSD energy : -107.1586818715243652
Iter. 5: Coupled cluster CCSD energy : -107.1586284379864082
Iter. 6: Coupled cluster CCSD energy : -107.1585985368683112
Iter. 7: Coupled cluster CCSD energy : -107.1585856782402573
Iter. 8: Coupled cluster CCSD energy : -107.1585823954428633
Iter. 9: Coupled cluster CCSD energy : -107.1585831821099788
Iter. 10: Coupled cluster CCSD energy : -107.1585833628583515
Iter. 11: Coupled cluster CCSD energy : -107.1585835254544321
Iter. 12: Coupled cluster CCSD energy : -107.1585835263305455
CCSD energy converged to within 0.10D-07 is -107.158583526331
Final 2-norm of the CC vector function: 2.09486192D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9446012918
Total RSTAR energy: -107.1632410998
Total CCSD energy: -107.1585835263
+--------------------------------------------+
! 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: 3130
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 0.2399327095 6.5289011440
2 0.2885428542 7.8516504668
3 0.3079252934 8.3790734662
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.918650816784478
@@ 1 2 -106.870040672126592
@@ 1 3 -106.850658232947268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4552 %
Double Excitation Contribution : 4.5448 %
||T1||/||T2|| : 4.5829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.892157 |
| 1 1 | 2 4 | 38 | | -0.340379 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.064852 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070664 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.047613 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.066244 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050522 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.047613 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.066244 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3971 %
Double Excitation Contribution : 4.6029 %
||T1||/||T2|| : 4.5525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.633341 |
| 2 2 | 2 1 | 50 | | 0.257502 |
| 3 3 | 1 1 | 54 | | -0.633341 |
| 3 3 | 2 1 | 55 | | -0.257502 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.055677 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.064631 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.045115 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.055677 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.064631 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.045115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1724 %
Double Excitation Contribution : 4.8276 %
||T1||/||T2|| : 4.4401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.664404 |
| 3 3 | 1 1 | 54 | | 0.664404 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.050820 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.062212 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.046848 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.058131 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.047449 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.047449 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.050820 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.062212 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.046848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.195113
Printed all double excitations greater than 0.043944
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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 0.2372004124 6.4545515578
2 0.2788634333 7.5882600255
3 0.2850505406 7.7566197806
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.921383113885582
@@ 1 2 -106.879720093034948
@@ 1 3 -106.873532985689749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3820 %
Double Excitation Contribution (+/-): 0.4993 % / 1.1187 %
||T1||/||T2|| : 7.7978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.893229 |
| 1 1 | 2 4 | 38 | | -0.353859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.029783 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.035306 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.027718 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.033277 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.027718 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.033277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6634 %
Double Excitation Contribution (+/-): 0.5176 % / 0.8190 %
||T1||/||T2|| : 8.5918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.619865 |
| 2 2 | 2 1 | 50 | | 0.290516 |
| 3 3 | 1 1 | 54 | | 0.619865 |
| 3 3 | 2 1 | 55 | | 0.290516 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025592 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.024086 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5620 %
Double Excitation Contribution (+/-): 0.3118 % / 1.1262 %
||T1||/||T2|| : 8.2790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.635004 |
| 2 2 | 2 1 | 50 | | -0.275245 |
| 3 3 | 1 1 | 54 | | 0.635004 |
| 3 3 | 2 1 | 55 | | 0.275245 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.026855 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.028486 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.025567 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.025567 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.026855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023983
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.2261860354 6.1548351121
2 0.3033331737 8.2541155323
3 0.3130044374 8.5172840052
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.932397490935031
@@ 2 2 -106.855250352663290
@@ 2 3 -106.845579088943083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1492 %
Double Excitation Contribution : 4.8508 %
||T1||/||T2|| : 4.4289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.893211 |
| 1 2 | 2 1 | 22 | | -0.333804 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.051477 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.053230 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.050022 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.061461 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.084367 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.064017 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.048597 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.066097 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.049135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195089
Printed all double excitations greater than 0.044049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4537 %
Double Excitation Contribution : 4.5463 %
||T1||/||T2|| : 4.5821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.890938 |
| 2 1 | 2 4 | 17 | | 0.376062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.044736 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.048583 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.067681 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050509 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.045350 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.065167 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.049827 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.061179 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195401
Printed all double excitations greater than 0.042644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4221 %
Double Excitation Contribution : 4.5779 %
||T1||/||T2|| : 4.5656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.294606 |
| 1 2 | 2 1 | 22 | | 0.865446 |
| 1 2 | 3 1 | 23 | | -0.296695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.052106 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.047605 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.053286 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.081300 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.063547 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.061023 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.048825 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.044307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042792
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.2237152389 6.0876013200
2 0.3007851712 8.1847808590
3 0.3082456886 8.3877918648
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.934868287405720
@@ 2 2 -106.857798355099874
@@ 2 3 -106.850337837686752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4221 %
Double Excitation Contribution (+/-): 0.3920 % / 1.1858 %
||T1||/||T2|| : 7.8979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.895196 |
| 1 2 | 2 1 | 22 | | -0.364682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.025586 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.026722 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.028881 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.041478 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.031933 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.027566 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.033356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4785 %
Double Excitation Contribution (+/-): 0.4233 % / 1.0982 %
||T1||/||T2|| : 8.0452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.892911 |
| 2 1 | 2 4 | 17 | | 0.399820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.025689 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033061 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025057 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027386 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.032834 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025016 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.030192 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5203 %
Double Excitation Contribution (+/-): 0.3607 % / 1.1190 %
||T1||/||T2|| : 8.1598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.330257 |
| 1 2 | 2 1 | 22 | | 0.855256 |
| 1 2 | 3 1 | 23 | | -0.312813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.025829 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.025919 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.037476 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.030945 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.030520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024328
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.2261860354 6.1548351121
2 0.3033331737 8.2541155323
3 0.3130044374 8.5172840052
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.932397490935017
@@ 3 2 -106.855250352663290
@@ 3 3 -106.845579088943069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1492 %
Double Excitation Contribution : 4.8508 %
||T1||/||T2|| : 4.4289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.893211 |
| 1 3 | 2 1 | 24 | | -0.333804 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.066097 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.049135 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.050022 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.061461 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.084367 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.064017 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.051477 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.053230 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.048597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195089
Printed all double excitations greater than 0.044049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4537 %
Double Excitation Contribution : 4.5463 %
||T1||/||T2|| : 4.5821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.890938 |
| 3 1 | 2 4 | 17 | | 0.376062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.045350 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.065167 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.049827 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.044736 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.048583 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.067681 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050509 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.061179 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195401
Printed all double excitations greater than 0.042644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4221 %
Double Excitation Contribution : 4.5779 %
||T1||/||T2|| : 4.5656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.294606 |
| 1 3 | 2 1 | 24 | | 0.865446 |
| 1 3 | 3 1 | 25 | | -0.296695 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.044307 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.052106 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.061023 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.048825 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.047605 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.053286 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.081300 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.063547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042792
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.2237152389 6.0876013200
2 0.3007851712 8.1847808590
3 0.3082456886 8.3877918648
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.934868287405720
@@ 3 2 -106.857798355099874
@@ 3 3 -106.850337837686752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4221 %
Double Excitation Contribution (+/-): 0.3920 % / 1.1858 %
||T1||/||T2|| : 7.8979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.895196 |
| 1 3 | 2 1 | 24 | | -0.364682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.033356 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.028881 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.041478 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.031933 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.025586 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.026722 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.027566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4785 %
Double Excitation Contribution (+/-): 0.4233 % / 1.0982 %
||T1||/||T2|| : 8.0452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.892911 |
| 3 1 | 2 4 | 17 | | 0.399820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.032834 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025016 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.025689 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033061 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025057 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.030192 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034910 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5203 %
Double Excitation Contribution (+/-): 0.3607 % / 1.1190 %
||T1||/||T2|| : 8.1598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.330257 |
| 1 3 | 2 1 | 24 | | 0.855256 |
| 1 3 | 3 1 | 25 | | -0.312813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.025829 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.030520 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.025919 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.037476 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.030945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024328
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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 0.2885430313 7.8516552854
2 0.2899044554 7.8887015195
3 0.3902936142 10.6204294905
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.870040495044577
@@ 4 2 -106.868679070951870
@@ 4 3 -106.768289912137007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0667 %
Double Excitation Contribution : 4.9333 %
||T1||/||T2|| : 4.3898
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 | 14 | | 0.632246 |
| 2 3 | 2 1 | 15 | | 0.257049 |
| 3 2 | 1 1 | 9 | | 0.632246 |
| 3 2 | 2 1 | 10 | | 0.257049 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.044775 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.059129 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.044775 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047919 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.047919 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.059129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195004
Printed all double excitations greater than 0.044422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3539 %
Double Excitation Contribution : 4.6461 %
||T1||/||T2|| : 4.5303
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 | 14 | | -0.633511 |
| 2 3 | 2 1 | 15 | | -0.256746 |
| 3 2 | 1 1 | 9 | | 0.633509 |
| 3 2 | 2 1 | 10 | | 0.256745 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | -0.044594 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.058302 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.044594 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.047702 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.047702 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.058302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195299
Printed all double excitations greater than 0.043110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1789 %
Double Excitation Contribution : 4.8211 %
||T1||/||T2|| : 4.4432
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 | 14 | | -0.269622 |
| 2 3 | 2 1 | 15 | | 0.628444 |
| 3 2 | 1 1 | 9 | | -0.269614 |
| 3 2 | 2 1 | 10 | | 0.628425 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.048377 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.045567 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.059148 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.048379 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.045568 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.059149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195119
Printed all double excitations greater than 0.043914
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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 0.2850455078 7.7564828295
2 0.2893016139 7.8722973681
3 0.3883762211 10.5682545691
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.873538018552452
@@ 4 2 -106.869281912441139
@@ 4 3 -106.770207305275235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5619 %
Double Excitation Contribution (+/-): 0.3118 % / 1.1262 %
||T1||/||T2|| : 8.2788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.635004 |
| 2 3 | 2 1 | 15 | | 0.275241 |
| 3 2 | 1 1 | 9 | | 0.635003 |
| 3 2 | 2 1 | 10 | | 0.275241 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029118 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4760 %
Double Excitation Contribution (+/-): 0.3241 % / 1.1999 %
||T1||/||T2|| : 8.0385
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 | 14 | | 0.642829 |
| 2 3 | 2 1 | 15 | | 0.262522 |
| 3 2 | 1 1 | 9 | | -0.642828 |
| 3 2 | 2 1 | 10 | | -0.262522 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.029942 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4571 %
Double Excitation Contribution (+/-): 0.3666 % / 1.1762 %
||T1||/||T2|| : 7.9884
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 | 14 | | -0.291084 |
| 2 3 | 2 1 | 15 | | 0.629379 |
| 3 2 | 1 1 | 9 | | -0.291085 |
| 3 2 | 2 1 | 10 | | 0.629381 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028831 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024842
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.1585835263305455
Iter. 1: Coupled cluster CC3 energy : -107.1626509581068802
Iter. 2: Coupled cluster CC3 energy : -107.1621232639535748
Iter. 3: Coupled cluster CC3 energy : -107.1622501329924120
Iter. 4: Coupled cluster CC3 energy : -107.1622977598299400
Iter. 5: Coupled cluster CC3 energy : -107.1623096890922966
Iter. 6: Coupled cluster CC3 energy : -107.1623089110941720
Iter. 7: Coupled cluster CC3 energy : -107.1623086563119926
Iter. 8: Coupled cluster CC3 energy : -107.1623086580663369
CC3 energy converged to within 0.10D-07 is -107.162308658066
Final 2-norm of the CC vector function: 8.54926800D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9446012918
Total RSTAR energy: -107.1585835263
Total CC3 energy: -107.1623086581
+--------------------------------------------+
! 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: 3130
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= 0.307925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2360715614 6.4238339579
2 0.2891375459 7.8678328506
3 0.3044130072 8.2834992976
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.926237096679841
@@ 1 2 -106.873171112181709
@@ 1 3 -106.857895650858396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5913 %
Double Excitation Contribution : 9.4087 %
||T1||/||T2|| : 3.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.871932 |
| 1 1 | 2 4 | 38 | | -0.320812 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.102130 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070991 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.080671 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.089210 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.103421 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.080671 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.089210 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.103421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.190359
Printed all double excitations greater than 0.061347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2396 %
Double Excitation Contribution : 7.7604 %
||T1||/||T2|| : 3.4476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.621176 |
| 2 2 | 2 1 | 50 | | 0.256871 |
| 3 3 | 1 1 | 54 | | -0.621176 |
| 3 3 | 2 1 | 55 | | -0.256871 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.083680 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.084414 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062252 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062252 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.083680 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192083
Printed all double excitations greater than 0.055715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2365 %
Double Excitation Contribution : 9.7635 %
||T1||/||T2|| : 3.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.646012 |
| 3 3 | 1 1 | 54 | | 0.646012 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.082061 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.084230 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.111494 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074049 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.071162 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074049 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.071162 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.082061 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.084230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.189986
Printed all double excitations greater than 0.062493
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= 0.304413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236088 6.424294
2 0.289147 7.868087
3 0.304428 8.283917
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.857880292300464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6090 %
Double Excitation Contribution : 9.3910 %
||T1||/||T2|| : 3.1062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.872018 |
| 1 1 | 2 4 | 38 | | -0.320839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.102026 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.071001 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.080524 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.089084 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.103328 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.080524 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.089084 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.103328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.190378
Printed all double excitations greater than 0.061290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2483 %
Double Excitation Contribution : 7.7517 %
||T1||/||T2|| : 3.4497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.621217 |
| 2 2 | 2 1 | 50 | | 0.256859 |
| 3 3 | 1 1 | 54 | | -0.621217 |
| 3 3 | 2 1 | 55 | | -0.256859 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.083614 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.084380 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062209 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062209 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.083614 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192092
Printed all double excitations greater than 0.055684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2540 %
Double Excitation Contribution : 9.7460 %
||T1||/||T2|| : 3.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.646076 |
| 3 3 | 1 1 | 54 | | 0.646076 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081975 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.084176 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.111315 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.073949 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.071102 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.073949 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.071102 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.081975 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.084176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.190004
Printed all double excitations greater than 0.062437
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= 0.289147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236171 6.426535
2 0.289166 7.868602
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.873142828270844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6838 %
Double Excitation Contribution : 9.3162 %
||T1||/||T2|| : 3.1199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.872376 |
| 1 1 | 2 4 | 38 | | -0.321006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.101589 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.071048 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.079896 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.088532 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.102925 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.079896 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.088532 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.102925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.190456
Printed all double excitations greater than 0.061045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2860 %
Double Excitation Contribution : 7.7140 %
||T1||/||T2|| : 3.4588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.621372 |
| 2 2 | 2 1 | 50 | | 0.256851 |
| 3 3 | 1 1 | 54 | | -0.621372 |
| 3 3 | 2 1 | 55 | | -0.256851 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.083309 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.084203 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062015 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062015 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.083309 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192131
Printed all double excitations greater than 0.055548
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236436 6.433754
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236436 6.433747
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.925872804716093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9265 %
Double Excitation Contribution : 9.0735 %
||T1||/||T2|| : 3.1656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.873359 |
| 1 1 | 2 4 | 38 | | -0.322026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.100134 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.071176 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.077837 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.086718 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.101583 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.077837 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.086718 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.101583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.190711
Printed all double excitations greater than 0.060245
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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= 0.285051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2343243463 6.3762898167
2 0.2813717578 7.6565150068
3 0.2866831442 7.8010451839
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.927984311774850
@@ 1 2 -106.880936900284766
@@ 1 3 -106.875625513844682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2228 %
Double Excitation Contribution (+/-): 1.4238 % / 2.3534 %
||T1||/||T2|| : 5.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.889552 |
| 1 1 | 2 4 | 38 | | -0.338359 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.047405 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.040455 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042016 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044825 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.046735 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052400 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.040455 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042016 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044825 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.046735 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.196186
Printed all double excitations greater than 0.038870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5333 %
Double Excitation Contribution (+/-): 1.1677 % / 1.2990 %
||T1||/||T2|| : 6.2881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.618402 |
| 2 2 | 2 1 | 50 | | 0.288599 |
| 3 3 | 1 1 | 54 | | 0.618402 |
| 3 3 | 2 1 | 55 | | 0.288599 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034768 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.047270 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035065 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.032063 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035065 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.032063 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197518
Printed all double excitations greater than 0.031411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3579 %
Double Excitation Contribution (+/-): 0.5956 % / 2.0464 %
||T1||/||T2|| : 6.0704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.630987 |
| 2 2 | 2 1 | 50 | | -0.274276 |
| 3 3 | 1 1 | 54 | | 0.630987 |
| 3 3 | 2 1 | 55 | | 0.274276 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036407 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.051572 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038249 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.036484 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038249 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.036484 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032509
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= 0.286683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234311 6.375914
2 0.281384 7.656835
3 0.286695 7.801372
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.875613516571647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2190 %
Double Excitation Contribution (+/-): 1.4254 % / 2.3556 %
||T1||/||T2|| : 5.0446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.889539 |
| 1 1 | 2 4 | 38 | | -0.338357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.047431 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.040489 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042046 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044854 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.046756 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052421 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.040489 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042046 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044854 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.046756 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.196183
Printed all double excitations greater than 0.038890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5333 %
Double Excitation Contribution (+/-): 1.1677 % / 1.2990 %
||T1||/||T2|| : 6.2881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.618404 |
| 2 2 | 2 1 | 50 | | 0.288601 |
| 3 3 | 1 1 | 54 | | 0.618404 |
| 3 3 | 2 1 | 55 | | 0.288601 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034768 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.047271 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035066 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.032063 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035066 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.032063 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197518
Printed all double excitations greater than 0.031411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3579 %
Double Excitation Contribution (+/-): 0.5956 % / 2.0464 %
||T1||/||T2|| : 6.0704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.630987 |
| 2 2 | 2 1 | 50 | | -0.274276 |
| 3 3 | 1 1 | 54 | | 0.630987 |
| 3 3 | 2 1 | 55 | | 0.274276 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036407 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.051572 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038249 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.036484 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038249 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.036484 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032509
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= 0.281384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234352 6.377036
2 0.281376 7.656618
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.880933116887476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2307 %
Double Excitation Contribution (+/-): 1.4207 % / 2.3487 %
||T1||/||T2|| : 5.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.889606 |
| 1 1 | 2 4 | 38 | | -0.338345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.047343 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.040385 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.041960 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044763 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.046691 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052353 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.040385 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.041960 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044763 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.046691 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.196194
Printed all double excitations greater than 0.038829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5368 %
Double Excitation Contribution (+/-): 1.1658 % / 1.2975 %
||T1||/||T2|| : 6.2926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.618420 |
| 2 2 | 2 1 | 50 | | 0.288588 |
| 3 3 | 1 1 | 54 | | 0.618420 |
| 3 3 | 2 1 | 55 | | 0.288588 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034743 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.047206 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035028 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.032042 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035028 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.032042 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.031389
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234541 6.382195
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234543 6.382247
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.927765379550266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3359 %
Double Excitation Contribution (+/-): 1.3714 % / 2.2927 %
||T1||/||T2|| : 5.1276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.889882 |
| 1 1 | 2 4 | 38 | | -0.338997 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.046724 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.039454 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.041030 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.043937 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.046024 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051721 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.039454 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.041030 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.043937 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.046024 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.196302
Printed all double excitations greater than 0.038284
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.313004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2246531972 6.1131244637
2 0.3021573177 8.2221188633
3 0.3145108987 8.5582769039
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.937655460841938
@@ 2 2 -106.860151340384533
@@ 2 3 -106.847797759322816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8119 %
Double Excitation Contribution : 9.1881 %
||T1||/||T2|| : 3.1438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.873230 |
| 1 2 | 2 1 | 22 | | -0.321123 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.084076 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.083838 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.095805 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.115613 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.062996 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.077310 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.086393 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.099416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.190591
Printed all double excitations greater than 0.060624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3942 %
Double Excitation Contribution : 8.6058 %
||T1||/||T2|| : 3.2588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.870336 |
| 2 1 | 2 4 | 17 | | 0.371880 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.079587 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.084024 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099724 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.075442 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.081583 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097604 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.091747 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191201
Printed all double excitations greater than 0.058671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8338 %
Double Excitation Contribution : 8.1662 %
||T1||/||T2|| : 3.3534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.281689 |
| 1 2 | 2 1 | 22 | | 0.851516 |
| 1 2 | 3 1 | 23 | | -0.288053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.077344 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.082415 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.107702 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.063077 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.068427 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.072041 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.088030 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.069726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191660
Printed all double excitations greater than 0.057153
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= 0.314511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224648 6.112978
2 0.302151 8.221956
3 0.314511 8.558267
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.847798122353950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8058 %
Double Excitation Contribution : 9.1942 %
||T1||/||T2|| : 3.1427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.873201 |
| 1 2 | 2 1 | 22 | | -0.321104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.084114 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.083886 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.095845 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.115646 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.062999 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.077360 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.086434 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.099448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.190584
Printed all double excitations greater than 0.060644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3888 %
Double Excitation Contribution : 8.6112 %
||T1||/||T2|| : 3.2577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.870305 |
| 2 1 | 2 4 | 17 | | 0.371879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.079630 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.084063 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099753 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.075487 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.081622 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097634 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.091782 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191195
Printed all double excitations greater than 0.058690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8337 %
Double Excitation Contribution : 8.1663 %
||T1||/||T2|| : 3.3534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.281677 |
| 1 2 | 2 1 | 22 | | 0.851520 |
| 1 2 | 3 1 | 23 | | -0.288052 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.077343 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.082414 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.107701 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.063077 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.068426 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.072040 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.088029 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.069725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191660
Printed all double excitations greater than 0.057153
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= 0.302151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224689 6.114098
2 0.302184 8.222850
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.860124485500279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8555 %
Double Excitation Contribution : 9.1445 %
||T1||/||T2|| : 3.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.873453 |
| 1 2 | 2 1 | 22 | | -0.321183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.083798 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.083518 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.095518 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.115392 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.063027 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.076928 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.086056 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.099172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4336 %
Double Excitation Contribution : 8.5664 %
||T1||/||T2|| : 3.2670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.870549 |
| 2 1 | 2 4 | 17 | | 0.371911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.079257 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.083721 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099498 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.075086 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.081270 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097375 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.091503 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191242
Printed all double excitations greater than 0.058537
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224937 6.120854
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224937 6.120844
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.937371790059657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1427 %
Double Excitation Contribution : 8.8573 %
||T1||/||T2|| : 3.2078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.874752 |
| 1 2 | 2 1 | 22 | | -0.322023 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.081961 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.081390 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.093615 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.113920 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.063197 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.074330 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.083750 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.097466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059522
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.308246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2231892773 6.0732891763
2 0.3004100775 8.1745740400
3 0.3102805521 8.4431633165
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.939119380760246
@@ 2 2 -106.861898580545940
@@ 2 3 -106.852028105950779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7161 %
Double Excitation Contribution (+/-): 0.9491 % / 2.3348 %
||T1||/||T2|| : 5.4270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.891170 |
| 1 2 | 2 1 | 22 | | -0.351111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.042557 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.041131 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.047113 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.037942 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.058014 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.036405 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.039494 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040172 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044157 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.044970 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.050715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196689
Printed all double excitations greater than 0.036243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8506 %
Double Excitation Contribution (+/-): 0.9985 % / 2.1509 %
||T1||/||T2|| : 5.5455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.886345 |
| 2 1 | 2 4 | 17 | | 0.397166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.036380 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.040594 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041680 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049684 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.036098 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.038266 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.038833 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.041410 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.044136 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049629 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.046365 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.035720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1498 %
Double Excitation Contribution (+/-): 0.7995 % / 2.0507 %
||T1||/||T2|| : 5.8383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.312388 |
| 1 2 | 2 1 | 22 | | 0.855458 |
| 1 2 | 3 1 | 23 | | -0.306586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.036154 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.040642 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050831 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.034501 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.035995 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036883 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.044485 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | -0.035314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033765
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= 0.310281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223208 6.073792
2 0.300402 8.174358
3 0.310297 8.443620
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.852011322508758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7161 %
Double Excitation Contribution (+/-): 0.9491 % / 2.3348 %
||T1||/||T2|| : 5.4270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.891168 |
| 1 2 | 2 1 | 22 | | -0.351118 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.042556 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.041131 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.047112 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.037942 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.058014 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.036405 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.039494 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040171 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044157 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.044970 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.050715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196689
Printed all double excitations greater than 0.036243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8476 %
Double Excitation Contribution (+/-): 0.9996 % / 2.1528 %
||T1||/||T2|| : 5.5427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.886330 |
| 2 1 | 2 4 | 17 | | 0.397162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.036414 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.040626 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041702 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049708 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.036131 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.038298 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.038859 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.041439 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.044158 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049650 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.046387 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.035726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196822
Printed all double excitations greater than 0.035510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1498 %
Double Excitation Contribution (+/-): 0.7995 % / 2.0507 %
||T1||/||T2|| : 5.8383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.312399 |
| 1 2 | 2 1 | 22 | | 0.855454 |
| 1 2 | 3 1 | 23 | | -0.306588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.036154 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.040642 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050831 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.034501 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.035995 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036883 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.044484 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | -0.035314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033765
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= 0.300402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223210 6.073848
2 0.300426 8.175010
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.861882559321202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7295 %
Double Excitation Contribution (+/-): 0.9444 % / 2.3261 %
||T1||/||T2|| : 5.4384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.891230 |
| 1 2 | 2 1 | 22 | | -0.351144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.042451 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.041005 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.046998 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.037831 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.057929 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.036247 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.039350 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040032 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044029 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.044871 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.050620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8627 %
Double Excitation Contribution (+/-): 0.9941 % / 2.1432 %
||T1||/||T2|| : 5.5565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.886422 |
| 2 1 | 2 4 | 17 | | 0.397150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.036249 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.040485 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041590 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049603 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.035957 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.038132 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.038704 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.041292 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.044046 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049540 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.046266 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.035727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196838
Printed all double excitations greater than 0.035425
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223406 6.079186
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223408 6.079231
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.938901005797860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8517 %
Double Excitation Contribution (+/-): 0.9010 % / 2.2472 %
||T1||/||T2|| : 5.5465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.891569 |
| 1 2 | 2 1 | 22 | | -0.351930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.041466 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.039841 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045932 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.036849 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.057117 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.038032 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038721 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042851 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.043914 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.049726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.035487
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.313004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2246531972 6.1131244637
2 0.3021573177 8.2221188633
3 0.3145108987 8.5582769039
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.937655460841924
@@ 3 2 -106.860151340384547
@@ 3 3 -106.847797759322816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8119 %
Double Excitation Contribution : 9.1881 %
||T1||/||T2|| : 3.1438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.873230 |
| 1 3 | 2 1 | 24 | | -0.321123 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.099416 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.083838 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.095805 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.115613 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.062996 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.084076 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.077310 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.086393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.190591
Printed all double excitations greater than 0.060624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3942 %
Double Excitation Contribution : 8.6058 %
||T1||/||T2|| : 3.2588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.870336 |
| 3 1 | 2 4 | 17 | | 0.371880 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.075442 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.081583 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097604 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.079587 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.084024 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099724 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.091747 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191201
Printed all double excitations greater than 0.058671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8338 %
Double Excitation Contribution : 8.1662 %
||T1||/||T2|| : 3.3534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.281689 |
| 1 3 | 2 1 | 24 | | 0.851516 |
| 1 3 | 3 1 | 25 | | -0.288053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.069726 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.068427 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.072041 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.088030 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.077344 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.082415 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.107702 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.063077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191660
Printed all double excitations greater than 0.057153
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= 0.314511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224648 6.112978
2 0.302151 8.221956
3 0.314511 8.558267
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.847798122353950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8058 %
Double Excitation Contribution : 9.1942 %
||T1||/||T2|| : 3.1427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.873201 |
| 1 3 | 2 1 | 24 | | -0.321104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.099448 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.083886 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.095845 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.115646 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.062999 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.084114 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.077360 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.086434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.190584
Printed all double excitations greater than 0.060644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3888 %
Double Excitation Contribution : 8.6112 %
||T1||/||T2|| : 3.2577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.870305 |
| 3 1 | 2 4 | 17 | | 0.371879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.075487 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.081622 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097634 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.079630 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.084063 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099753 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.091782 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191195
Printed all double excitations greater than 0.058690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8337 %
Double Excitation Contribution : 8.1663 %
||T1||/||T2|| : 3.3534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.281677 |
| 1 3 | 2 1 | 24 | | 0.851520 |
| 1 3 | 3 1 | 25 | | -0.288052 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.069725 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.068426 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.072040 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.088029 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.077343 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.082414 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.107701 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.063077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191660
Printed all double excitations greater than 0.057153
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= 0.302151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224689 6.114098
2 0.302184 8.222850
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.860124485500279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8555 %
Double Excitation Contribution : 9.1445 %
||T1||/||T2|| : 3.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.873453 |
| 1 3 | 2 1 | 24 | | -0.321183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.099172 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.083518 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.095518 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.115392 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.063027 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.083798 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.076928 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.086056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4336 %
Double Excitation Contribution : 8.5664 %
||T1||/||T2|| : 3.2670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.870549 |
| 3 1 | 2 4 | 17 | | 0.371911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.075086 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.081270 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097375 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.079257 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.083721 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099498 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.091503 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191242
Printed all double excitations greater than 0.058537
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224937 6.120854
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224937 6.120844
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.937371790059657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1427 %
Double Excitation Contribution : 8.8573 %
||T1||/||T2|| : 3.2078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.874752 |
| 1 3 | 2 1 | 24 | | -0.322023 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.097466 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.081390 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.093615 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.113920 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.063197 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.081961 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.074330 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.083750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059522
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.308246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2231892773 6.0732891763
2 0.3004100775 8.1745740400
3 0.3102805521 8.4431633165
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.939119380760246
@@ 3 2 -106.861898580545940
@@ 3 3 -106.852028105950779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7161 %
Double Excitation Contribution (+/-): 0.9491 % / 2.3348 %
||T1||/||T2|| : 5.4270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.891170 |
| 1 3 | 2 1 | 24 | | -0.351111 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.050715 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.041131 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.047113 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.058014 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.042557 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.039494 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044157 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.037942 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.036405 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040172 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.044970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196689
Printed all double excitations greater than 0.036243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8506 %
Double Excitation Contribution (+/-): 0.9985 % / 2.1509 %
||T1||/||T2|| : 5.5455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.886345 |
| 3 1 | 2 4 | 17 | | 0.397166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.038266 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.041410 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049629 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.036380 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.040594 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041680 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049684 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.046365 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.035720 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.038833 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.044136 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.036098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1498 %
Double Excitation Contribution (+/-): 0.7995 % / 2.0507 %
||T1||/||T2|| : 5.8383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.312388 |
| 1 3 | 2 1 | 24 | | 0.855458 |
| 1 3 | 3 1 | 25 | | -0.306586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | -0.035314 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.034501 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.035995 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.044485 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.036154 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.040642 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050831 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033765
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= 0.310281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223208 6.073792
2 0.300402 8.174358
3 0.310297 8.443620
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.852011322508744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7161 %
Double Excitation Contribution (+/-): 0.9491 % / 2.3348 %
||T1||/||T2|| : 5.4270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.891168 |
| 1 3 | 2 1 | 24 | | -0.351118 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.050715 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.041131 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.047112 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.058014 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.042556 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.039494 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044157 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.037942 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.036405 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040171 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.044970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196689
Printed all double excitations greater than 0.036243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8476 %
Double Excitation Contribution (+/-): 0.9996 % / 2.1528 %
||T1||/||T2|| : 5.5427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.886330 |
| 3 1 | 2 4 | 17 | | 0.397162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.038298 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.041439 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049650 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.036414 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.040626 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041702 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049708 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.046387 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.035726 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.038859 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.044158 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.036131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196822
Printed all double excitations greater than 0.035510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1498 %
Double Excitation Contribution (+/-): 0.7995 % / 2.0507 %
||T1||/||T2|| : 5.8383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.312399 |
| 1 3 | 2 1 | 24 | | 0.855454 |
| 1 3 | 3 1 | 25 | | -0.306588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | -0.035314 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.034501 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.035995 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.044484 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.036154 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.040642 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050831 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033765
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= 0.300402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223210 6.073848
2 0.300426 8.175010
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.861882559321202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7295 %
Double Excitation Contribution (+/-): 0.9444 % / 2.3261 %
||T1||/||T2|| : 5.4384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.891230 |
| 1 3 | 2 1 | 24 | | -0.351144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.050620 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.041005 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.046998 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.057929 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.042451 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.039350 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044029 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.037831 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.036247 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040032 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.044871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8627 %
Double Excitation Contribution (+/-): 0.9941 % / 2.1432 %
||T1||/||T2|| : 5.5565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.886422 |
| 3 1 | 2 4 | 17 | | 0.397150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.038132 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.041292 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049540 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.036249 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.040485 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041590 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049603 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.046266 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.035727 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.038704 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.044046 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.035957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196838
Printed all double excitations greater than 0.035425
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223406 6.079186
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223408 6.079231
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.938901005797845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8517 %
Double Excitation Contribution (+/-): 0.9010 % / 2.2472 %
||T1||/||T2|| : 5.5465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.891569 |
| 1 3 | 2 1 | 24 | | -0.351930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.049726 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.039841 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045932 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.057117 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.041466 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.038032 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042851 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.036849 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038721 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.043914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.035487
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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= 0.390294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2889972491 7.8640151796
2 0.2905733091 7.9069019542
3 0.3901352256 10.6161195184
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.873311409012658
@@ 4 2 -106.871735348999252
@@ 4 3 -106.772173432439658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2686 %
Double Excitation Contribution : 8.7314 %
||T1||/||T2|| : 3.2331
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 | 14 | | 0.617903 |
| 2 3 | 2 1 | 15 | | 0.255517 |
| 3 2 | 1 1 | 9 | | 0.617903 |
| 3 2 | 2 1 | 10 | | 0.255517 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.064229 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.079143 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059204 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.069081 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059204 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.069081 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.064229 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.079143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191069
Printed all double excitations greater than 0.059098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4993 %
Double Excitation Contribution : 8.5007 %
||T1||/||T2|| : 3.2808
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 | 14 | | -0.619460 |
| 2 3 | 2 1 | 15 | | -0.254237 |
| 3 2 | 1 1 | 9 | | 0.619460 |
| 3 2 | 2 1 | 10 | | 0.254237 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.063190 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078636 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.059338 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069209 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059338 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.069209 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.063190 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.191311
Printed all double excitations greater than 0.058312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3779 %
Double Excitation Contribution : 8.6221 %
||T1||/||T2|| : 3.2555
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 | 14 | | -0.263981 |
| 2 3 | 2 1 | 15 | | 0.615847 |
| 3 2 | 1 1 | 9 | | -0.263975 |
| 3 2 | 2 1 | 10 | | 0.615832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.062013 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.068119 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.065224 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.077849 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.062015 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.068121 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.065225 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.077850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191184
Printed all double excitations greater than 0.058727
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= 0.390135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288998 7.864024
2 0.290574 7.906910
3 0.390135 10.616124
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.772173252555561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2686 %
Double Excitation Contribution : 8.7314 %
||T1||/||T2|| : 3.2331
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 | 14 | | 0.617903 |
| 2 3 | 2 1 | 15 | | 0.255517 |
| 3 2 | 1 1 | 9 | | 0.617903 |
| 3 2 | 2 1 | 10 | | 0.255517 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.064229 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.079143 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059204 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.069081 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059204 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.069081 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.064229 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.079143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191069
Printed all double excitations greater than 0.059098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4993 %
Double Excitation Contribution : 8.5007 %
||T1||/||T2|| : 3.2808
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 | 14 | | -0.619460 |
| 2 3 | 2 1 | 15 | | -0.254237 |
| 3 2 | 1 1 | 9 | | 0.619460 |
| 3 2 | 2 1 | 10 | | 0.254237 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.063190 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078636 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.059338 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069209 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059338 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.069209 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.063190 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.191311
Printed all double excitations greater than 0.058312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3779 %
Double Excitation Contribution : 8.6221 %
||T1||/||T2|| : 3.2555
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 | 14 | | -0.263981 |
| 2 3 | 2 1 | 15 | | 0.615847 |
| 3 2 | 1 1 | 9 | | -0.263974 |
| 3 2 | 2 1 | 10 | | 0.615832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.062013 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.068119 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.065224 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.077849 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.062015 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.068121 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.065225 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.077850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191184
Printed all double excitations greater than 0.058727
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= 0.290574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289167 7.868624
2 0.290722 7.910952
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= 0.290722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289166 7.868619
2 0.290722 7.910947
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.871586689575807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5731 %
Double Excitation Contribution : 8.4269 %
||T1||/||T2|| : 3.2965
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 | 14 | | 0.619032 |
| 2 3 | 2 1 | 15 | | 0.255711 |
| 3 2 | 1 1 | 9 | | 0.619032 |
| 3 2 | 2 1 | 10 | | 0.255711 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.062640 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077945 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067757 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067757 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.062640 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.191388
Printed all double excitations greater than 0.058058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8141 %
Double Excitation Contribution : 8.1859 %
||T1||/||T2|| : 3.3490
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 | 14 | | -0.620562 |
| 2 3 | 2 1 | 15 | | -0.254543 |
| 3 2 | 1 1 | 9 | | 0.620562 |
| 3 2 | 2 1 | 10 | | 0.254543 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.061523 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077419 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.057496 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.067858 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.057496 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067858 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.061523 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.191639
Printed all double excitations greater than 0.057222
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289167 7.868640
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.873141457633906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5768 %
Double Excitation Contribution : 8.4232 %
||T1||/||T2|| : 3.2973
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 | 14 | | 0.619036 |
| 2 3 | 2 1 | 15 | | 0.255731 |
| 3 2 | 1 1 | 9 | | 0.619036 |
| 3 2 | 2 1 | 10 | | 0.255731 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.062618 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077930 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067742 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067742 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.062618 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.191392
Printed all double excitations greater than 0.058045
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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= 0.388376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2865841117 7.7983503724
2 0.2901871657 7.8963944585
3 0.3887044185 10.5771852769
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.875724546350668
@@ 4 2 -106.872121492370724
@@ 4 3 -106.773604239528737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2394 %
Double Excitation Contribution (+/-): 0.6244 % / 2.1362 %
||T1||/||T2|| : 5.9350
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 | 14 | | 0.630675 |
| 2 3 | 2 1 | 15 | | 0.274001 |
| 3 2 | 1 1 | 9 | | 0.630675 |
| 3 2 | 2 1 | 10 | | 0.274001 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039905 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034429 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.034429 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197220
Printed all double excitations greater than 0.033230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1146 %
Double Excitation Contribution (+/-): 0.6579 % / 2.2275 %
||T1||/||T2|| : 5.8015
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 | 14 | | 0.637432 |
| 2 3 | 2 1 | 15 | | 0.263095 |
| 3 2 | 1 1 | 9 | | -0.637432 |
| 3 2 | 2 1 | 10 | | -0.263095 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040829 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034945 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034945 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9485 %
Double Excitation Contribution (+/-): 0.8454 % / 2.2062 %
||T1||/||T2|| : 5.6365
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 | 14 | | -0.284165 |
| 2 3 | 2 1 | 15 | | 0.626780 |
| 3 2 | 1 1 | 9 | | -0.284166 |
| 3 2 | 2 1 | 10 | | 0.626783 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.036580 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.038897 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.036580 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.038897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034937
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= 0.388704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286587 7.798422
2 0.290190 7.896466
3 0.388707 10.577259
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.773601540881884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2394 %
Double Excitation Contribution (+/-): 0.6244 % / 2.1362 %
||T1||/||T2|| : 5.9350
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 | 14 | | 0.630674 |
| 2 3 | 2 1 | 15 | | 0.274004 |
| 3 2 | 1 1 | 9 | | 0.630674 |
| 3 2 | 2 1 | 10 | | 0.274004 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039905 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034429 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.034429 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197220
Printed all double excitations greater than 0.033230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1146 %
Double Excitation Contribution (+/-): 0.6579 % / 2.2275 %
||T1||/||T2|| : 5.8015
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 | 14 | | 0.637432 |
| 2 3 | 2 1 | 15 | | 0.263095 |
| 3 2 | 1 1 | 9 | | -0.637432 |
| 3 2 | 2 1 | 10 | | -0.263095 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040829 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034945 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034945 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9485 %
Double Excitation Contribution (+/-): 0.8454 % / 2.2062 %
||T1||/||T2|| : 5.6365
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 | 14 | | -0.284168 |
| 2 3 | 2 1 | 15 | | 0.626779 |
| 3 2 | 1 1 | 9 | | -0.284169 |
| 3 2 | 2 1 | 10 | | 0.626781 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.036580 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.038897 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.036580 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.038897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034937
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= 0.290190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286683 7.801042
2 0.290335 7.900415
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= 0.290335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286684 7.801071
2 0.290336 7.900444
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.871972673400776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3526 %
Double Excitation Contribution (+/-): 0.5971 % / 2.0504 %
||T1||/||T2|| : 6.0640
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 | 14 | | 0.631043 |
| 2 3 | 2 1 | 15 | | 0.274113 |
| 3 2 | 1 1 | 9 | | 0.631043 |
| 3 2 | 2 1 | 10 | | 0.274113 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039254 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033714 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033714 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197335
Printed all double excitations greater than 0.032542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2295 %
Double Excitation Contribution (+/-): 0.6286 % / 2.1418 %
||T1||/||T2|| : 5.9241
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 | 14 | | 0.637903 |
| 2 3 | 2 1 | 15 | | 0.263004 |
| 3 2 | 1 1 | 9 | | -0.637903 |
| 3 2 | 2 1 | 10 | | -0.263004 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040170 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034236 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034236 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033289
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286683 7.801043
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.875625584993003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3559 %
Double Excitation Contribution (+/-): 0.5962 % / 2.0479 %
||T1||/||T2|| : 6.0680
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 | 14 | | 0.631056 |
| 2 3 | 2 1 | 15 | | 0.274117 |
| 3 2 | 1 1 | 9 | | 0.631056 |
| 3 2 | 2 1 | 10 | | 0.274117 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039229 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033693 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033693 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197338
Printed all double excitations greater than 0.032521
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9446012918
Total MP2 energy: -107.1589262693
Total CC2 energy: -107.1632410998
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1993266 | 5.42395 | 43747.138 | 91.97 |
| ^1A1 | 2 | 0.2602854 | 7.08272 | 57126.031 | 92.89 |
| ^1A1 | 3 | 0.2673649 | 7.27537 | 58679.810 | 91.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1982501 | 5.39466 | 43510.869 | 96.76 |
| ^3A1 | 2 | 0.2545675 | 6.92713 | 55871.102 | 97.58 |
| ^3A1 | 3 | 0.2588134 | 7.04267 | 56802.976 | 97.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1925591 | 5.23980 | 42261.834 | 91.85 |
| ^1B1 | 2 | 0.2682953 | 7.30069 | 58884.017 | 92.24 |
| ^1B1 | 3 | 0.2835635 | 7.71616 | 62234.994 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1921569 | 5.22886 | 42173.565 | 97.07 |
| ^3B1 | 2 | 0.2671648 | 7.26992 | 58635.895 | 97.06 |
| ^3B1 | 3 | 0.2799484 | 7.61778 | 61441.561 | 97.34 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1925591 | 5.23980 | 42261.834 | 91.85 |
| ^1B2 | 2 | 0.2682953 | 7.30069 | 58884.017 | 92.24 |
| ^1B2 | 3 | 0.2835635 | 7.71616 | 62234.994 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1921569 | 5.22886 | 42173.565 | 97.07 |
| ^3B2 | 2 | 0.2671648 | 7.26992 | 58635.895 | 97.06 |
| ^3B2 | 3 | 0.2799484 | 7.61778 | 61441.561 | 97.34 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2602862 | 7.08275 | 57126.224 | 92.12 |
| ^1A2 | 2 | 0.2618463 | 7.12520 | 57468.619 | 92.49 |
| ^1A2 | 3 | 0.3599394 | 9.79445 | 78997.571 | 92.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2588136 | 7.04268 | 56803.028 | 97.42 |
| ^3A2 | 2 | 0.2612939 | 7.11017 | 57347.373 | 97.26 |
| ^3A2 | 3 | 0.3586853 | 9.76032 | 78722.318 | 97.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9639144699
2 ^1A1 -106.9029557488
3 ^1A1 -106.8958762098
1 ^3A1 -106.9649909901
2 ^3A1 -106.9086736253
3 ^3A1 -106.9044276944
1 ^1B1 -106.9706820129
2 ^1B1 -106.8949457742
3 ^1B1 -106.8796776008
1 ^3B1 -106.9710841989
2 ^3B1 -106.8960763007
3 ^3B1 -106.8832927467
1 ^1B2 -106.9706820129
2 ^1B2 -106.8949457742
3 ^1B2 -106.8796776008
1 ^3B2 -106.9710841989
2 ^3B2 -106.8960763007
3 ^3B2 -106.8832927467
1 ^1A2 -106.9029548690
2 ^1A2 -106.9013948042
3 ^1A2 -106.8033016810
1 ^3A2 -106.9044274574
2 ^3A2 -106.9019472385
3 ^3A2 -106.8045558221
Total SCF energy: -106.9446012918
Total RSTAR energy: -107.1632410998
Total CCSD energy: -107.1585835263
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2399327 | 6.52890 | 52659.142 | 95.46 |
| ^1A1 | 2 | 0.2885429 | 7.85165 | 63327.836 | 95.40 |
| ^1A1 | 3 | 0.3079253 | 8.37907 | 67581.790 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2372004 | 6.45455 | 52059.473 | 98.38 |
| ^3A1 | 2 | 0.2788634 | 7.58826 | 61203.449 | 98.66 |
| ^3A1 | 3 | 0.2850505 | 7.75662 | 62561.362 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2261860 | 6.15484 | 49642.096 | 95.15 |
| ^1B1 | 2 | 0.3033332 | 8.25412 | 66573.936 | 95.45 |
| ^1B1 | 3 | 0.3130044 | 8.51728 | 68696.533 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2237152 | 6.08760 | 49099.819 | 98.42 |
| ^3B1 | 2 | 0.3007852 | 8.18478 | 66014.714 | 98.48 |
| ^3B1 | 3 | 0.3082457 | 8.38779 | 67652.108 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2261860 | 6.15484 | 49642.096 | 95.15 |
| ^1B2 | 2 | 0.3033332 | 8.25412 | 66573.936 | 95.45 |
| ^1B2 | 3 | 0.3130044 | 8.51728 | 68696.533 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2237152 | 6.08760 | 49099.819 | 98.42 |
| ^3B2 | 2 | 0.3007852 | 8.18478 | 66014.714 | 98.48 |
| ^3B2 | 3 | 0.3082457 | 8.38779 | 67652.108 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2885430 | 7.85166 | 63327.875 | 95.07 |
| ^1A2 | 2 | 0.2899045 | 7.88870 | 63626.673 | 95.35 |
| ^1A2 | 3 | 0.3902936 | 10.62043 | 85659.546 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2850455 | 7.75648 | 62560.257 | 98.56 |
| ^3A2 | 2 | 0.2893016 | 7.87230 | 63494.364 | 98.48 |
| ^3A2 | 3 | 0.3883762 | 10.56825 | 85238.727 | 98.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9186508168
2 ^1A1 -106.8700406721
3 ^1A1 -106.8506582329
1 ^3A1 -106.9213831139
2 ^3A1 -106.8797200930
3 ^3A1 -106.8735329857
1 ^1B1 -106.9323974909
2 ^1B1 -106.8552503527
3 ^1B1 -106.8455790889
1 ^3B1 -106.9348682874
2 ^3B1 -106.8577983551
3 ^3B1 -106.8503378377
1 ^1B2 -106.9323974909
2 ^1B2 -106.8552503527
3 ^1B2 -106.8455790889
1 ^3B2 -106.9348682874
2 ^3B2 -106.8577983551
3 ^3B2 -106.8503378377
1 ^1A2 -106.8700404950
2 ^1A2 -106.8686790710
3 ^1A2 -106.7682899121
1 ^3A2 -106.8735380186
2 ^3A2 -106.8692819124
3 ^3A2 -106.7702073053
Total SCF energy: -106.9446012918
Total RSTAR energy: -107.1585835263
Total CC3 energy: -107.1623086581
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2364359 | 6.43375 | 51891.671 | 90.93 |
| ^1A1 | 2 | 0.2891658 | 7.86860 | 63464.563 | 92.29 |
| ^1A1 | 3 | 0.3044284 | 8.28392 | 66814.303 | 90.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2345433 | 6.38225 | 51476.299 | 96.34 |
| ^3A1 | 2 | 0.2813755 | 7.65662 | 61754.793 | 97.54 |
| ^3A1 | 3 | 0.2866951 | 7.80137 | 62922.310 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2249369 | 6.12084 | 49367.936 | 91.14 |
| ^1B1 | 2 | 0.3021842 | 8.22285 | 66321.759 | 91.43 |
| ^1B1 | 3 | 0.3145105 | 8.55827 | 69027.083 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2234077 | 6.07923 | 49032.312 | 96.85 |
| ^3B1 | 2 | 0.3004261 | 8.17501 | 65935.907 | 96.86 |
| ^3B1 | 3 | 0.3102973 | 8.44362 | 68102.393 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2249369 | 6.12084 | 49367.936 | 91.14 |
| ^1B2 | 2 | 0.3021842 | 8.22285 | 66321.759 | 91.43 |
| ^1B2 | 3 | 0.3145105 | 8.55827 | 69027.083 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2234077 | 6.07923 | 49032.312 | 96.85 |
| ^3B2 | 2 | 0.3004261 | 8.17501 | 65935.907 | 96.86 |
| ^3B2 | 3 | 0.3102973 | 8.44362 | 68102.393 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2891672 | 7.86864 | 63464.864 | 91.58 |
| ^1A2 | 2 | 0.2907220 | 7.91095 | 63806.096 | 91.81 |
| ^1A2 | 3 | 0.3901354 | 10.61612 | 85624.824 | 91.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2866831 | 7.80104 | 62919.661 | 97.36 |
| ^3A2 | 2 | 0.2903360 | 7.90044 | 63721.383 | 97.23 |
| ^3A2 | 3 | 0.3887071 | 10.57726 | 85311.350 | 96.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9258728047
2 ^1A1 -106.8731428283
3 ^1A1 -106.8578802923
1 ^3A1 -106.9277653796
2 ^3A1 -106.8809331169
3 ^3A1 -106.8756135166
1 ^1B1 -106.9373717901
2 ^1B1 -106.8601244855
3 ^1B1 -106.8477981224
1 ^3B1 -106.9389010058
2 ^3B1 -106.8618825593
3 ^3B1 -106.8520113225
1 ^1B2 -106.9373717901
2 ^1B2 -106.8601244855
3 ^1B2 -106.8477981224
1 ^3B2 -106.9389010058
2 ^3B2 -106.8618825593
3 ^3B2 -106.8520113225
1 ^1A2 -106.8731414576
2 ^1A2 -106.8715866896
3 ^1A2 -106.7721732526
1 ^3A2 -106.8756255850
2 ^3A2 -106.8719726734
3 ^3A2 -106.7736015409
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1006.477 138.114
Date and time (Linux) : Wed Oct 9 16:44:26 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 47 seconds
Total wall time used in DALTON: 2 minutes 18 seconds
Date and time (Linux) : Wed Oct 9 16:44:26 2019
Host name : nazare076.cluster
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