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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 16:46:15 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 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: 0.08 seconds
Total wall time used in HERMIT: 0.04 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 16:46:15 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -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 : 0.029 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 16:46:15 2019
Host name : nazare063.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 16:46:15 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1156
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4420
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -107.1539408400384019
Iter. 1: Coupled cluster CC2 energy : -107.1536919677046313
Iter. 2: Coupled cluster CC2 energy : -107.1568340546951248
Iter. 3: Coupled cluster CC2 energy : -107.1581443920130994
Iter. 4: Coupled cluster CC2 energy : -107.1582227661739637
Iter. 5: Coupled cluster CC2 energy : -107.1582160861981805
Iter. 6: Coupled cluster CC2 energy : -107.1582291466357475
Iter. 7: Coupled cluster CC2 energy : -107.1582342897533522
Iter. 8: Coupled cluster CC2 energy : -107.1582329299245089
Iter. 9: Coupled cluster CC2 energy : -107.1582326798448150
Iter. 10: Coupled cluster CC2 energy : -107.1582326565353611
Iter. 11: Coupled cluster CC2 energy : -107.1582324630000329
Iter. 12: Coupled cluster CC2 energy : -107.1582323975338511
Iter. 13: Coupled cluster CC2 energy : -107.1582324262442540
Iter. 14: Coupled cluster CC2 energy : -107.1582324312160068
CC2 energy converged to within 0.10D-07 is -107.158232431216
Final 2-norm of the CC vector function: 5.25091895D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9446012918
Total MP2 energy: -107.1539408400
Total CC2 energy: -107.1582324312
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1997696633 5.4360090603
2 0.2604556890 7.0873598241
3 0.2675372751 7.2800595822
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.958462767963454
@@ 1 2 -106.897776742175694
@@ 1 3 -106.890695156153669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9784 %
Double Excitation Contribution : 8.0216 %
||T1||/||T2|| : 3.3862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.895123 |
| 1 1 | 2 2 | 14 | | -0.288554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.097389 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.076222 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.073781 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.078418 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.092599 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.059574 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.073781 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.078418 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.092599 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.059574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.191811
Printed all double excitations greater than 0.056645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8980 %
Double Excitation Contribution : 7.1020 %
||T1||/||T2|| : 3.6167
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 | 25 | | -0.643683 |
| 2 2 | 2 1 | 26 | | -0.212553 |
| 3 3 | 1 1 | 30 | | 0.643683 |
| 3 3 | 2 1 | 31 | | 0.212553 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.055307 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.055307 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.059968 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.075423 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.074085 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062616 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062616 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.059968 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.075423 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.074085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.192767
Printed all double excitations greater than 0.053299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3509 %
Double Excitation Contribution : 8.6491 %
||T1||/||T2|| : 3.2499
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 | 25 | | 0.656712 |
| 3 3 | 1 1 | 30 | | 0.656712 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.062242 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.073401 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.074170 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.106578 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.062412 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.063399 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.062412 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.063399 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.062242 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.073401 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.074170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.191155
Printed all double excitations greater than 0.058819
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1986660617 5.4059785346
2 0.2547505346 6.9321146742
3 0.2589850690 7.0473422159
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.959566369509304
@@ 1 2 -106.903481896632883
@@ 1 3 -106.899247362262329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7659 %
Double Excitation Contribution (+/-): 1.2094 % / 2.0247 %
||T1||/||T2|| : 5.4700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.912256 |
| 1 1 | 2 2 | 14 | | -0.303807 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.046741 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.039080 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.037277 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.039654 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043432 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.047104 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.037277 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.039654 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043432 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.047104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196739
Printed all double excitations greater than 0.035967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5848 %
Double Excitation Contribution (+/-): 1.0653 % / 1.3499 %
||T1||/||T2|| : 6.3564
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 | 25 | | 0.644630 |
| 2 2 | 2 1 | 26 | | 0.243784 |
| 3 3 | 1 1 | 30 | | 0.644630 |
| 3 3 | 2 1 | 31 | | 0.243784 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.035172 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.046378 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.035172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.031082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4201 %
Double Excitation Contribution (+/-): 0.7254 % / 1.8545 %
||T1||/||T2|| : 6.1450
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 | 25 | | 0.653957 |
| 2 2 | 2 1 | 26 | | 0.227619 |
| 3 3 | 1 1 | 30 | | -0.653957 |
| 3 3 | 2 1 | 31 | | -0.227619 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036353 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.051876 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.032746 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.032246 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.032746 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.032246 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197403
Printed all double excitations greater than 0.032124
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1927048399 5.2437654369
2 0.2687361521 7.3126826865
3 0.2836754703 7.7192022123
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.965527591341598
@@ 2 2 -106.889496279095468
@@ 2 3 -106.874556960950841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8604 %
Double Excitation Contribution : 8.1396 %
||T1||/||T2|| : 3.3594
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 | 11 | | 0.893457 |
| 1 2 | 2 1 | 12 | | -0.291835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.086857 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.092802 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.102530 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063603 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.072746 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.080476 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.077840 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.089490 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.057375 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.065621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.191688
Printed all double excitations greater than 0.057060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2490 %
Double Excitation Contribution : 7.7510 %
||T1||/||T2|| : 3.4499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.906303 |
| 2 1 | 2 2 | 7 | | 0.302868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.080631 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.075854 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093625 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059867 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.073318 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.072937 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.091863 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.093228 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.076301 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192093
Printed all double excitations greater than 0.055681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6498 %
Double Excitation Contribution : 7.3502 %
||T1||/||T2|| : 3.5504
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 | 11 | | 0.256393 |
| 1 2 | 2 1 | 12 | | 0.880956 |
| 1 2 | 3 1 | 13 | | -0.246016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.070979 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.064912 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.079475 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.074785 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.099659 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.063649 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.066664 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.063943 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.083672 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.057521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.192510
Printed all double excitations greater than 0.054222
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1922944073 5.2325969972
2 0.2675946179 7.2816199591
3 0.2800540684 7.6206588536
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.965938023960874
@@ 2 2 -106.890637813354516
@@ 2 3 -106.878178362859245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0761 %
Double Excitation Contribution (+/-): 0.9205 % / 2.0034 %
||T1||/||T2|| : 5.7620
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 | 11 | | 0.912207 |
| 1 2 | 2 1 | 12 | | -0.314862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.040059 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.042904 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.052020 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.037059 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.040865 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.034774 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.039668 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.042225 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.045649 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.037471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0621 %
Double Excitation Contribution (+/-): 1.0088 % / 1.9291 %
||T1||/||T2|| : 5.7479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.923298 |
| 2 1 | 2 2 | 7 | | 0.323818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.035382 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.036953 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.043467 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047173 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.037233 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.034430 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.037065 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042952 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046688 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.046821 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.039036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3417 %
Double Excitation Contribution (+/-): 0.8331 % / 1.8252 %
||T1||/||T2|| : 6.0512
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 | 11 | | 0.278630 |
| 1 2 | 2 1 | 12 | | 0.887995 |
| 1 2 | 3 1 | 13 | | -0.263216 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | -0.035735 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.036814 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.037109 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.046520 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.033314 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.037016 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.041925 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | -0.033180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.032609
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1927048399 5.2437654369
2 0.2687361521 7.3126826865
3 0.2836754703 7.7192022123
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.965527591341598
@@ 3 2 -106.889496279095468
@@ 3 3 -106.874556960950841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8604 %
Double Excitation Contribution : 8.1396 %
||T1||/||T2|| : 3.3594
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 | 13 | | 0.893457 |
| 1 3 | 2 1 | 14 | | -0.291835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.072746 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.077840 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.089490 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.057375 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.086857 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.092802 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.102530 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063603 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.080476 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.065621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.191688
Printed all double excitations greater than 0.057060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2490 %
Double Excitation Contribution : 7.7510 %
||T1||/||T2|| : 3.4499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.906303 |
| 3 1 | 2 2 | 7 | | 0.302868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.073318 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.072937 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.091863 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059856 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.080631 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.075854 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093625 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059867 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.093228 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.076301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192093
Printed all double excitations greater than 0.055681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6498 %
Double Excitation Contribution : 7.3502 %
||T1||/||T2|| : 3.5504
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 | 13 | | 0.256393 |
| 1 3 | 2 1 | 14 | | 0.880956 |
| 1 3 | 3 1 | 15 | | -0.246016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.070979 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.064912 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.066664 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.063943 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.083672 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.057521 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.079475 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.074785 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.099659 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.063649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.192510
Printed all double excitations greater than 0.054222
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1922944073 5.2325969972
2 0.2675946179 7.2816199591
3 0.2800540684 7.6206588536
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.965938023960888
@@ 3 2 -106.890637813354516
@@ 3 3 -106.878178362859245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0761 %
Double Excitation Contribution (+/-): 0.9205 % / 2.0034 %
||T1||/||T2|| : 5.7620
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 | 13 | | 0.912207 |
| 1 3 | 2 1 | 14 | | -0.314862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.037059 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.039668 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.045649 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.040059 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.042904 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.052020 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.040865 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.037471 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.042225 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.034774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0621 %
Double Excitation Contribution (+/-): 1.0088 % / 1.9291 %
||T1||/||T2|| : 5.7479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.923298 |
| 3 1 | 2 2 | 7 | | 0.323818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.037233 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.037065 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046688 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.035382 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.036953 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043467 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047173 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.046821 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.039036 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.034430 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3417 %
Double Excitation Contribution (+/-): 0.8331 % / 1.8252 %
||T1||/||T2|| : 6.0512
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 | 13 | | 0.278630 |
| 1 3 | 2 1 | 14 | | 0.887995 |
| 1 3 | 3 1 | 15 | | -0.263216 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | -0.035735 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.033314 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.041925 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.036814 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.037109 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.046520 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | -0.033180 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.037016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.032609
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2604565730 7.0873838767
2 0.2620153476 7.1298002918
3 0.3601308410 9.7996586806
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.897775858259607
@@ 4 2 -106.896217083641005
@@ 4 3 -106.798101590206969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1292 %
Double Excitation Contribution : 7.8708 %
||T1||/||T2|| : 3.4213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.641024 |
| 2 3 | 2 1 | 11 | | 0.211676 |
| 3 2 | 1 1 | 5 | | 0.641004 |
| 3 2 | 2 1 | 6 | | 0.211669 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.062708 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.060167 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.072227 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.056709 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.056707 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063917 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063918 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.062710 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.060169 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.072229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191968
Printed all double excitations greater than 0.056110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4989 %
Double Excitation Contribution : 7.5011 %
||T1||/||T2|| : 3.5116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.642921 |
| 2 3 | 2 1 | 11 | | -0.210123 |
| 3 2 | 1 1 | 5 | | 0.642976 |
| 3 2 | 2 1 | 6 | | 0.210140 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.055652 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.058392 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071994 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.055647 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.055305 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.055652 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.064143 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.055301 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.064138 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.055646 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.058387 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.192353
Printed all double excitations greater than 0.054776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2411 %
Double Excitation Contribution : 7.7589 %
||T1||/||T2|| : 3.4480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.209944 |
| 2 3 | 2 1 | 11 | | 0.641588 |
| 3 2 | 1 1 | 5 | | -0.209925 |
| 3 2 | 2 1 | 6 | | 0.641529 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.070269 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.059501 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.062699 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.064578 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.059506 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.062705 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.064582 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.070275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192084
Printed all double excitations greater than 0.055710
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2589852983 7.0473484555
2 0.2614688864 7.1149303264
3 0.3588767424 9.7655329212
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.899247132963922
@@ 4 2 -106.896763544830151
@@ 4 3 -106.799355688825813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4201 %
Double Excitation Contribution (+/-): 0.7254 % / 1.8545 %
||T1||/||T2|| : 6.1450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.653952 |
| 2 3 | 2 1 | 11 | | 0.227612 |
| 3 2 | 1 1 | 5 | | 0.653965 |
| 3 2 | 2 1 | 6 | | 0.227617 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036420 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032186 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032186 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197403
Printed all double excitations greater than 0.032124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2626 %
Double Excitation Contribution (+/-): 0.7533 % / 1.9840 %
||T1||/||T2|| : 5.9608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.658645 |
| 2 3 | 2 1 | 11 | | 0.217135 |
| 3 2 | 1 1 | 5 | | -0.658582 |
| 3 2 | 2 1 | 6 | | -0.217115 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.037108 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197244
Printed all double excitations greater than 0.033090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2295 %
Double Excitation Contribution (+/-): 0.8404 % / 1.9301 %
||T1||/||T2|| : 5.9240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.226546 |
| 2 3 | 2 1 | 11 | | 0.652864 |
| 3 2 | 1 1 | 5 | | -0.226585 |
| 3 2 | 2 1 | 6 | | 0.652991 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.035122 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.035114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033290
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.1582324312160068
Iter. 1: Coupled cluster CCSD energy : -107.1503923749132383
Iter. 2: Coupled cluster CCSD energy : -107.1526294300402924
Iter. 3: Coupled cluster CCSD energy : -107.1540189682162350
Iter. 4: Coupled cluster CCSD energy : -107.1539028273769958
Iter. 5: Coupled cluster CCSD energy : -107.1538497026071184
Iter. 6: Coupled cluster CCSD energy : -107.1538203414688155
Iter. 7: Coupled cluster CCSD energy : -107.1538076519621114
Iter. 8: Coupled cluster CCSD energy : -107.1538044418307578
Iter. 9: Coupled cluster CCSD energy : -107.1538051922265851
Iter. 10: Coupled cluster CCSD energy : -107.1538053675946429
Iter. 11: Coupled cluster CCSD energy : -107.1538055216343963
Iter. 12: Coupled cluster CCSD energy : -107.1538055207669657
CCSD energy converged to within 0.10D-07 is -107.153805520767
Final 2-norm of the CC vector function: 2.02623423D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9446012918
Total RSTAR energy: -107.1582324312
Total CCSD energy: -107.1538055208
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2403415559 6.5400264187
2 0.2887032043 7.8560138157
3 0.3080563495 8.3826396839
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.913463964885253
@@ 1 2 -106.865102316435639
@@ 1 3 -106.845749171292823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4627 %
Double Excitation Contribution : 4.5373 %
||T1||/||T2|| : 4.5869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.891917 |
| 1 1 | 2 2 | 14 | | -0.341317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.064855 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070609 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.047635 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.066305 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050536 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.047635 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.066305 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195410
Printed all double excitations greater than 0.042602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3980 %
Double Excitation Contribution : 4.6020 %
||T1||/||T2|| : 4.5530
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 | 25 | | -0.633608 |
| 2 2 | 2 1 | 26 | | -0.256823 |
| 3 3 | 1 1 | 30 | | 0.633608 |
| 3 3 | 2 1 | 31 | | 0.256823 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.055665 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.064698 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | -0.045158 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.055665 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.064698 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.045158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195344
Printed all double excitations greater than 0.042905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1728 %
Double Excitation Contribution : 4.8272 %
||T1||/||T2|| : 4.4402
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 | 25 | | 0.664602 |
| 3 3 | 1 1 | 30 | | 0.664602 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.050800 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.062271 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.046885 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.058197 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.047505 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.047505 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.050800 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.062271 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.046885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.195113
Printed all double excitations greater than 0.043942
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2375770900 6.4648014750
2 0.2790574027 7.5935382010
3 0.2852215530 7.7612732636
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.916228430784827
@@ 1 2 -106.874748118084014
@@ 1 3 -106.868583967767108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3850 %
Double Excitation Contribution (+/-): 0.4989 % / 1.1161 %
||T1||/||T2|| : 7.8052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.892801 |
| 1 1 | 2 2 | 14 | | -0.354831 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.029760 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.035271 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.027753 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.033300 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.027753 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.033300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6639 %
Double Excitation Contribution (+/-): 0.5172 % / 0.8189 %
||T1||/||T2|| : 8.5933
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 | 25 | | 0.620160 |
| 2 2 | 2 1 | 26 | | 0.289738 |
| 3 3 | 1 1 | 30 | | 0.620160 |
| 3 3 | 2 1 | 31 | | 0.289738 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025624 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.024125 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5627 %
Double Excitation Contribution (+/-): 0.3112 % / 1.1261 %
||T1||/||T2|| : 8.2811
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 | 25 | | 0.635297 |
| 2 2 | 2 1 | 26 | | 0.274546 |
| 3 3 | 1 1 | 30 | | -0.635297 |
| 3 3 | 2 1 | 31 | | -0.274546 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.026887 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.028523 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.025600 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.025600 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.026887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023977
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2263155850 6.1583603373
2 0.3037470482 8.2653776305
3 0.3130828385 8.5194174070
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.927489935724296
@@ 2 2 -106.850058472592565
@@ 2 3 -106.840722682303110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1524 %
Double Excitation Contribution : 4.8476 %
||T1||/||T2|| : 4.4304
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 | 11 | | 0.892983 |
| 1 2 | 2 1 | 12 | | -0.334543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.050048 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.061464 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.084421 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.064033 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.051466 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.048606 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.066147 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.049152 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.053197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.044035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4574 %
Double Excitation Contribution : 4.5426 %
||T1||/||T2|| : 4.5841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.891386 |
| 2 1 | 2 2 | 7 | | 0.374951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.044796 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.048614 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.067780 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050563 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.045397 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.065269 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.061238 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069283 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.049880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4215 %
Double Excitation Contribution : 4.5785 %
||T1||/||T2|| : 4.5652
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 | 11 | | 0.295650 |
| 1 2 | 2 1 | 12 | | 0.865221 |
| 1 2 | 3 1 | 13 | | -0.296382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.044322 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.052090 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.047613 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.053269 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.081323 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.063555 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.061051 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.048837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042795
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2238313077 6.0907597118
2 0.3011942403 8.1959121950
3 0.3083240856 8.3899251538
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.929974213075539
@@ 2 2 -106.852611280452408
@@ 2 3 -106.845481435191942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4240 %
Double Excitation Contribution (+/-): 0.3914 % / 1.1847 %
||T1||/||T2|| : 7.9026
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 | 11 | | 0.894866 |
| 1 2 | 2 1 | 12 | | -0.365510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.028876 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.041495 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.031936 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.025575 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.027590 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.033379 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | 0.026703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4804 %
Double Excitation Contribution (+/-): 0.4225 % / 1.0971 %
||T1||/||T2|| : 8.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.893269 |
| 2 1 | 2 2 | 7 | | 0.398886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.025737 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033108 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025081 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027441 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.032882 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.030212 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.034912 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5203 %
Double Excitation Contribution (+/-): 0.3605 % / 1.1192 %
||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 | 11 | | 0.331398 |
| 1 2 | 2 1 | 12 | | 0.854985 |
| 1 2 | 3 1 | 13 | | -0.312502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | 0.025820 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.025911 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.037485 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.030947 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.030532 |
+=============================================================================+
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: 1176
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2263155850 6.1583603373
2 0.3037470482 8.2653776305
3 0.3130828385 8.5194174070
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.927489935724296
@@ 3 2 -106.850058472592565
@@ 3 3 -106.840722682303110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1524 %
Double Excitation Contribution : 4.8476 %
||T1||/||T2|| : 4.4304
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 | 13 | | 0.892983 |
| 1 3 | 2 1 | 14 | | -0.334543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.048606 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.066147 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.049152 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.050048 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.061464 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.084421 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.064033 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.051466 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.053197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.044035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4574 %
Double Excitation Contribution : 4.5426 %
||T1||/||T2|| : 4.5841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.891386 |
| 3 1 | 2 2 | 7 | | 0.374951 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.045397 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.065269 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.049880 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.044796 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.048614 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.067780 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050563 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.061238 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4215 %
Double Excitation Contribution : 4.5785 %
||T1||/||T2|| : 4.5652
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 | 13 | | 0.295650 |
| 1 3 | 2 1 | 14 | | 0.865221 |
| 1 3 | 3 1 | 15 | | -0.296382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.044322 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.052090 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.061051 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.048837 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.047613 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.053269 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.081323 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.063555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042795
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2238313077 6.0907597118
2 0.3011942403 8.1959121950
3 0.3083240856 8.3899251538
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.929974213075539
@@ 3 2 -106.852611280452408
@@ 3 3 -106.845481435191928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4240 %
Double Excitation Contribution (+/-): 0.3914 % / 1.1847 %
||T1||/||T2|| : 7.9026
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 | 13 | | 0.894866 |
| 1 3 | 2 1 | 14 | | -0.365510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.033379 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.028876 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.041495 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.031936 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.025575 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | 0.026703 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.027590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4804 %
Double Excitation Contribution (+/-): 0.4225 % / 1.0971 %
||T1||/||T2|| : 8.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.893269 |
| 3 1 | 2 2 | 7 | | 0.398886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.032882 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025040 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.025737 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033108 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025081 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.030212 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.034912 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5203 %
Double Excitation Contribution (+/-): 0.3605 % / 1.1192 %
||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 | 13 | | 0.331398 |
| 1 3 | 2 1 | 14 | | 0.854985 |
| 1 3 | 3 1 | 15 | | -0.312502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | 0.025820 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.030532 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.025911 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.037485 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.030947 |
+=============================================================================+
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: 1066
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2887033820 7.8560186516
2 0.2900658262 7.8930926442
3 0.3904761222 10.6253957850
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.865102138719763
@@ 4 2 -106.863739694519495
@@ 4 3 -106.763329398602309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0675 %
Double Excitation Contribution : 4.9325 %
||T1||/||T2|| : 4.3902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.632512 |
| 2 3 | 2 1 | 11 | | 0.256371 |
| 3 2 | 1 1 | 5 | | 0.632512 |
| 3 2 | 2 1 | 6 | | 0.256371 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.059194 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.044815 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.047976 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.047976 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.059194 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.044815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3546 %
Double Excitation Contribution : 4.6454 %
||T1||/||T2|| : 4.5306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.633782 |
| 2 3 | 2 1 | 11 | | -0.256051 |
| 3 2 | 1 1 | 5 | | 0.633781 |
| 3 2 | 2 1 | 6 | | 0.256050 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.058367 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.044634 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.047761 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.047761 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.058367 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | -0.044634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195299
Printed all double excitations greater than 0.043106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1802 %
Double Excitation Contribution : 4.8198 %
||T1||/||T2|| : 4.4438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.268949 |
| 2 3 | 2 1 | 11 | | 0.628691 |
| 3 2 | 1 1 | 5 | | -0.268942 |
| 3 2 | 2 1 | 6 | | 0.628674 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.059209 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.048429 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.045583 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.048430 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.045584 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.059211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195121
Printed all double excitations greater than 0.043908
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2852163670 7.7611321449
2 0.2894737322 7.8769809460
3 0.3885565292 10.5731610027
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.868589153787170
@@ 4 2 -106.864331788552477
@@ 4 3 -106.765248991590170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5627 %
Double Excitation Contribution (+/-): 0.3112 % / 1.1262 %
||T1||/||T2|| : 8.2809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.635296 |
| 2 3 | 2 1 | 11 | | 0.274543 |
| 3 2 | 1 1 | 5 | | 0.635296 |
| 3 2 | 2 1 | 6 | | 0.274543 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029152 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4768 %
Double Excitation Contribution (+/-): 0.3235 % / 1.1997 %
||T1||/||T2|| : 8.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.643118 |
| 2 3 | 2 1 | 11 | | 0.261794 |
| 3 2 | 1 1 | 5 | | -0.643121 |
| 3 2 | 2 1 | 6 | | -0.261795 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.029977 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4585 %
Double Excitation Contribution (+/-): 0.3657 % / 1.1758 %
||T1||/||T2|| : 7.9919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.290399 |
| 2 3 | 2 1 | 11 | | 0.629642 |
| 3 2 | 1 1 | 5 | | -0.290400 |
| 3 2 | 2 1 | 6 | | 0.629645 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.028866 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.028866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024832
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.1538055207669657
Iter. 1: Coupled cluster CC3 energy : -107.1578291225233954
Iter. 2: Coupled cluster CC3 energy : -107.1573059037365852
Iter. 3: Coupled cluster CC3 energy : -107.1574306480003997
Iter. 4: Coupled cluster CC3 energy : -107.1574779114414468
Iter. 5: Coupled cluster CC3 energy : -107.1574898206165187
Iter. 6: Coupled cluster CC3 energy : -107.1574890452559004
Iter. 7: Coupled cluster CC3 energy : -107.1574887902278448
Iter. 8: Coupled cluster CC3 energy : -107.1574887992029090
CC3 energy converged to within 0.10D-07 is -107.157488799203
Final 2-norm of the CC vector function: 8.36936021D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9446012918
Total RSTAR energy: -107.1538055208
Total CC3 energy: -107.1574887992
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.308056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2365122209 6.4358249131
2 0.2892932813 7.8720706281
3 0.3045404652 8.2869676072
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.920976578310146
@@ 1 2 -106.868195517855497
@@ 1 3 -106.852948333958764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6143 %
Double Excitation Contribution : 9.3857 %
||T1||/||T2|| : 3.1072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.871791 |
| 1 1 | 2 2 | 14 | | -0.321813 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.101995 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070922 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.080567 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.089087 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.103390 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.080567 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.089087 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.103390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.190383
Printed all double excitations greater than 0.061272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2499 %
Double Excitation Contribution : 7.7501 %
||T1||/||T2|| : 3.4501
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 | 25 | | -0.621527 |
| 2 2 | 2 1 | 26 | | -0.256091 |
| 3 3 | 1 1 | 30 | | 0.621527 |
| 3 3 | 2 1 | 31 | | 0.256091 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.083559 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084453 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062282 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062282 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.083559 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192094
Printed all double excitations greater than 0.055678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2522 %
Double Excitation Contribution : 9.7478 %
||T1||/||T2|| : 3.0428
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 | 25 | | 0.646310 |
| 3 3 | 1 1 | 30 | | 0.646310 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081918 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.084257 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.111442 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.073922 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.071192 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.073922 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.071192 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081918 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.190002
Printed all double excitations greater than 0.062443
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= 0.304540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236529 6.436283
2 0.289298 7.872212
3 0.304556 8.287385
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 -106.852932992788908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6319 %
Double Excitation Contribution : 9.3681 %
||T1||/||T2|| : 3.1104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.871877 |
| 1 1 | 2 2 | 14 | | -0.321840 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.101891 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070931 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.080421 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.088961 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.103297 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.080421 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.088961 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.103297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.190402
Printed all double excitations greater than 0.061215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2585 %
Double Excitation Contribution : 7.7415 %
||T1||/||T2|| : 3.4522
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 | 25 | | -0.621579 |
| 2 2 | 2 1 | 26 | | -0.256057 |
| 3 3 | 1 1 | 30 | | 0.621579 |
| 3 3 | 2 1 | 31 | | 0.256057 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.083490 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084413 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062240 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062240 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.083490 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192103
Printed all double excitations greater than 0.055647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2696 %
Double Excitation Contribution : 9.7304 %
||T1||/||T2|| : 3.0458
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 | 25 | | 0.646374 |
| 3 3 | 1 1 | 30 | | 0.646374 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081832 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.084203 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.111263 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.073821 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.071133 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.073821 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.071133 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081832 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.190021
Printed all double excitations greater than 0.062387
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= 0.289298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236611 6.438509
2 0.289318 7.872735
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 -106.868171112496881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7064 %
Double Excitation Contribution : 9.2936 %
||T1||/||T2|| : 3.1241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.872232 |
| 1 1 | 2 2 | 14 | | -0.322007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.101456 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070978 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.079795 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.088412 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.102896 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.079795 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.088412 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.102896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.190480
Printed all double excitations greater than 0.060971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2961 %
Double Excitation Contribution : 7.7039 %
||T1||/||T2|| : 3.4613
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 | 25 | | -0.621739 |
| 2 2 | 2 1 | 26 | | -0.256037 |
| 3 3 | 1 1 | 30 | | 0.621739 |
| 3 3 | 2 1 | 31 | | 0.256037 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.083187 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084239 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062049 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062049 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.083187 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192142
Printed all double excitations greater than 0.055512
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236873 6.445649
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236873 6.445643
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 -106.920615777403384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9471 %
Double Excitation Contribution : 9.0529 %
||T1||/||T2|| : 3.1696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.873205 |
| 1 1 | 2 2 | 14 | | -0.323023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.100012 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.071105 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.077753 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.086612 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.101562 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.077753 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.086612 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.101562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.190732
Printed all double excitations greater than 0.060176
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.285222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2347269776 6.3872459714
2 0.2815473872 7.6612941255
3 0.2868408601 7.8053368516
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.922761821622530
@@ 1 2 -106.875941412037875
@@ 1 3 -106.870647939092649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2335 %
Double Excitation Contribution (+/-): 1.4209 % / 2.3456 %
||T1||/||T2|| : 5.0547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.889196 |
| 1 1 | 2 2 | 14 | | -0.339394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.047292 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.040386 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.041963 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.044743 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.046727 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052373 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.040386 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.041963 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.044743 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.046727 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5357 %
Double Excitation Contribution (+/-): 1.1655 % / 1.2988 %
||T1||/||T2|| : 6.2912
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 | 25 | | 0.618803 |
| 2 2 | 2 1 | 26 | | 0.287667 |
| 3 3 | 1 1 | 30 | | 0.618803 |
| 3 3 | 2 1 | 31 | | 0.287667 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034792 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.047272 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035022 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.032090 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035022 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.032090 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3614 %
Double Excitation Contribution (+/-): 0.5948 % / 2.0438 %
||T1||/||T2|| : 6.0744
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 | 25 | | 0.631373 |
| 2 2 | 2 1 | 26 | | 0.273398 |
| 3 3 | 1 1 | 30 | | -0.631373 |
| 3 3 | 2 1 | 31 | | -0.273398 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036427 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.051562 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.038195 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.036504 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.038195 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.036504 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032488
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= 0.286841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234744 6.387712
2 0.281559 7.661618
3 0.286853 7.805661
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 -106.870636042770116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2335 %
Double Excitation Contribution (+/-): 1.4209 % / 2.3456 %
||T1||/||T2|| : 5.0547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.889195 |
| 1 1 | 2 2 | 14 | | -0.339394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.047292 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.040386 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.041963 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.044743 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.046727 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052373 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.040386 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.041963 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.044743 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.046727 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5356 %
Double Excitation Contribution (+/-): 1.1655 % / 1.2988 %
||T1||/||T2|| : 6.2912
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 | 25 | | 0.618803 |
| 2 2 | 2 1 | 26 | | 0.287667 |
| 3 3 | 1 1 | 30 | | 0.618803 |
| 3 3 | 2 1 | 31 | | 0.287667 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034792 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.047272 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035022 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.032090 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035022 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.032090 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3614 %
Double Excitation Contribution (+/-): 0.5948 % / 2.0438 %
||T1||/||T2|| : 6.0744
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 | 25 | | 0.631373 |
| 2 2 | 2 1 | 26 | | 0.273398 |
| 3 3 | 1 1 | 30 | | -0.631373 |
| 3 3 | 2 1 | 31 | | -0.273398 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036427 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.051562 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.038195 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.036504 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.038195 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.036504 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032488
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= 0.281559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234751 6.387890
2 0.281551 7.661393
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 -106.875937784135672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2417 %
Double Excitation Contribution (+/-): 1.4175 % / 2.3408 %
||T1||/||T2|| : 5.0604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.889244 |
| 1 1 | 2 2 | 14 | | -0.339390 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.047232 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.040313 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.041901 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.044679 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.046679 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052324 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.040313 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.041901 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.044679 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.046679 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.196206
Printed all double excitations greater than 0.038772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5391 %
Double Excitation Contribution (+/-): 1.1636 % / 1.2973 %
||T1||/||T2|| : 6.2956
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 | 25 | | 0.618822 |
| 2 2 | 2 1 | 26 | | 0.287657 |
| 3 3 | 1 1 | 30 | | 0.618822 |
| 3 3 | 2 1 | 31 | | 0.287657 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034767 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.047207 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.034985 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.032069 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.034985 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.032069 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197524
Printed all double excitations greater than 0.031375
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234942 6.393091
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234944 6.393144
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 -106.922545063359379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3458 %
Double Excitation Contribution (+/-): 1.3689 % / 2.2853 %
||T1||/||T2|| : 5.1348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.889520 |
| 1 1 | 2 2 | 14 | | -0.340031 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.046616 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.039393 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040985 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.043862 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.046020 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051699 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.039393 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040985 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.043862 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.046020 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.196312
Printed all double excitations greater than 0.038232
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.313083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2247818476 6.1166252184
2 0.3025878981 8.2338355521
3 0.3145607344 8.5596330013
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.932706951606022
@@ 2 2 -106.854900901117489
@@ 2 3 -106.842928064797704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8278 %
Double Excitation Contribution : 9.1722 %
||T1||/||T2|| : 3.1468
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 | 11 | | 0.873087 |
| 1 2 | 2 1 | 12 | | -0.321885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.083756 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.095688 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.115589 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063004 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.077229 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.083954 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.086280 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.099396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.190607
Printed all double excitations greater than 0.060571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4112 %
Double Excitation Contribution : 8.5888 %
||T1||/||T2|| : 3.2624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.870942 |
| 2 1 | 2 2 | 7 | | 0.370606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.079549 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.083956 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099775 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.075416 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.081531 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097654 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.091704 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191218
Printed all double excitations greater than 0.058613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8431 %
Double Excitation Contribution : 8.1569 %
||T1||/||T2|| : 3.3555
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 | 11 | | 0.282765 |
| 1 2 | 2 1 | 12 | | 0.851391 |
| 1 2 | 3 1 | 13 | | -0.287757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.069652 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.077261 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.082290 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.107667 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.063092 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.068346 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.071931 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.088001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191670
Printed all double excitations greater than 0.057120
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= 0.314561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224776 6.116478
2 0.302580 8.233617
3 0.314555 8.559480
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.842933672312910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8218 %
Double Excitation Contribution : 9.1782 %
||T1||/||T2|| : 3.1457
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 | 11 | | 0.873055 |
| 1 2 | 2 1 | 12 | | -0.321872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.083801 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.095727 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.115620 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063007 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.077277 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.083990 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.086321 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.099427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.190601
Printed all double excitations greater than 0.060591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4059 %
Double Excitation Contribution : 8.5941 %
||T1||/||T2|| : 3.2613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.870917 |
| 2 1 | 2 2 | 7 | | 0.370587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.079590 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.083993 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099802 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.075460 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.081571 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097686 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.091733 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191213
Printed all double excitations greater than 0.058631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8386 %
Double Excitation Contribution : 8.1614 %
||T1||/||T2|| : 3.3545
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 | 11 | | 0.282757 |
| 1 2 | 2 1 | 12 | | 0.851370 |
| 1 2 | 3 1 | 13 | | -0.287741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.069679 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.077294 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.082324 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.107687 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.063088 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.068386 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.071965 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.088027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.057136
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= 0.302580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224816 6.117560
2 0.302611 8.234473
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.854877482192407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8699 %
Double Excitation Contribution : 9.1301 %
||T1||/||T2|| : 3.1548
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 | 11 | | 0.873298 |
| 1 2 | 2 1 | 12 | | -0.321950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.083447 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.095411 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.115373 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063034 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.076861 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.083684 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.085955 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.099160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.190651
Printed all double excitations greater than 0.060432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4494 %
Double Excitation Contribution : 8.5506 %
||T1||/||T2|| : 3.2703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.871157 |
| 2 1 | 2 2 | 7 | | 0.370606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.079230 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.083662 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099554 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.075074 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.081230 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097437 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.091463 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191258
Printed all double excitations greater than 0.058483
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225069 6.124428
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225068 6.124417
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 -106.932420590849318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1581 %
Double Excitation Contribution : 8.8419 %
||T1||/||T2|| : 3.2109
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 | 11 | | 0.874662 |
| 1 2 | 2 1 | 12 | | -0.322625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.081342 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.093519 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.113897 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063197 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.074257 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.081857 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.083642 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.097450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190953
Printed all double excitations greater than 0.059471
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.308324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2233084909 6.0765331428
2 0.3008259416 8.1858902785
3 0.3103255385 8.4443874574
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.934180308319256
@@ 2 2 -106.856662857555875
@@ 2 3 -106.847163260735982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7235 %
Double Excitation Contribution (+/-): 0.9469 % / 2.3296 %
||T1||/||T2|| : 5.4333
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 | 11 | | 0.890886 |
| 1 2 | 2 1 | 12 | | -0.351990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.041075 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047043 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.057990 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.036365 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.039443 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.042492 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.040116 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044088 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.044973 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.050695 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.037873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8573 %
Double Excitation Contribution (+/-): 0.9966 % / 2.1462 %
||T1||/||T2|| : 5.5515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.886843 |
| 2 1 | 2 2 | 7 | | 0.396022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.036368 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.040565 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041705 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049703 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.036088 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.038248 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.038814 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.041378 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.044169 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049649 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.046327 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.035716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.035456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1531 %
Double Excitation Contribution (+/-): 0.7987 % / 2.0483 %
||T1||/||T2|| : 5.8417
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 | 11 | | 0.313631 |
| 1 2 | 2 1 | 12 | | 0.855238 |
| 1 2 | 3 1 | 13 | | -0.306238 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | -0.035270 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.036110 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.040578 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.050807 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.034458 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.035936 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036881 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.044464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033746
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= 0.310326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223295 6.076168
2 0.300818 8.185676
3 0.310341 8.444813
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.847147630656167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7201 %
Double Excitation Contribution (+/-): 0.9479 % / 2.3320 %
||T1||/||T2|| : 5.4304
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 | 11 | | 0.890888 |
| 1 2 | 2 1 | 12 | | -0.351935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.041115 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047070 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.058009 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.036400 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.039482 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.042515 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.040147 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044124 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.044988 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.050720 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.037895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.036221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8543 %
Double Excitation Contribution (+/-): 0.9976 % / 2.1481 %
||T1||/||T2|| : 5.5488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.886829 |
| 2 1 | 2 2 | 7 | | 0.396017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.036402 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.040598 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041727 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049726 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.036120 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.038279 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.038840 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.041406 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.044191 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049669 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.046348 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.035722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196829
Printed all double excitations greater than 0.035472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1530 %
Double Excitation Contribution (+/-): 0.7987 % / 2.0483 %
||T1||/||T2|| : 5.8417
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 | 11 | | 0.313593 |
| 1 2 | 2 1 | 12 | | 0.855252 |
| 1 2 | 3 1 | 13 | | -0.306232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | -0.035270 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.036109 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.040577 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.050807 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.034457 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.035935 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036881 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.044464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197132
Printed all double excitations greater than 0.033746
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= 0.300818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223323 6.076935
2 0.300841 8.186303
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.856647700950944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7362 %
Double Excitation Contribution (+/-): 0.9422 % / 2.3216 %
||T1||/||T2|| : 5.4441
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 | 11 | | 0.890953 |
| 1 2 | 2 1 | 12 | | -0.351980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.040962 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.046933 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.057906 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.036214 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.039309 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.042385 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039982 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043971 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.044869 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.050608 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.037764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196709
Printed all double excitations greater than 0.036132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8688 %
Double Excitation Contribution (+/-): 0.9923 % / 2.1388 %
||T1||/||T2|| : 5.5621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.886918 |
| 2 1 | 2 2 | 7 | | 0.396005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.036243 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.040461 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041619 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049626 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.035953 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.038120 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.038691 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.041265 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.044083 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049563 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.046231 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.035723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196844
Printed all double excitations greater than 0.035390
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223519 6.082270
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223521 6.082315
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 -106.933967837644744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8586 %
Double Excitation Contribution (+/-): 0.8988 % / 2.2426 %
||T1||/||T2|| : 5.5527
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 | 11 | | 0.891273 |
| 1 2 | 2 1 | 12 | | -0.352805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.039795 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.045865 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.057092 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.037988 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.041397 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038668 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042790 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.043909 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.049710 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.036779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035448
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.313083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2247818476 6.1166252184
2 0.3025878981 8.2338355521
3 0.3145607344 8.5596330013
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.932706951606022
@@ 3 2 -106.854900901117489
@@ 3 3 -106.842928064797704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8278 %
Double Excitation Contribution : 9.1722 %
||T1||/||T2|| : 3.1468
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 | 13 | | 0.873087 |
| 1 3 | 2 1 | 14 | | -0.321885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.077229 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.086280 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.099396 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.083756 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.095688 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.115589 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063004 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.083954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.190607
Printed all double excitations greater than 0.060571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4112 %
Double Excitation Contribution : 8.5888 %
||T1||/||T2|| : 3.2624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.870942 |
| 3 1 | 2 2 | 7 | | 0.370606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.075416 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.081531 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097654 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.079549 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.083956 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099775 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.091704 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191218
Printed all double excitations greater than 0.058613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8431 %
Double Excitation Contribution : 8.1569 %
||T1||/||T2|| : 3.3555
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 | 13 | | 0.282765 |
| 1 3 | 2 1 | 14 | | 0.851391 |
| 1 3 | 3 1 | 15 | | -0.287757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.069652 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.068346 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.071931 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.088001 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.077261 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.082290 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.107667 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.063092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191670
Printed all double excitations greater than 0.057120
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= 0.314561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224776 6.116478
2 0.302580 8.233617
3 0.314555 8.559480
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.842933672312924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8218 %
Double Excitation Contribution : 9.1782 %
||T1||/||T2|| : 3.1457
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 | 13 | | 0.873055 |
| 1 3 | 2 1 | 14 | | -0.321872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.077277 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.086321 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.099427 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.083801 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.095727 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.115620 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063007 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.083990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.190601
Printed all double excitations greater than 0.060591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4059 %
Double Excitation Contribution : 8.5941 %
||T1||/||T2|| : 3.2613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.870917 |
| 3 1 | 2 2 | 7 | | 0.370587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.075460 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.081571 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097686 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.079590 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.083993 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099802 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.091733 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191213
Printed all double excitations greater than 0.058631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8386 %
Double Excitation Contribution : 8.1614 %
||T1||/||T2|| : 3.3545
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 | 13 | | 0.282757 |
| 1 3 | 2 1 | 14 | | 0.851370 |
| 1 3 | 3 1 | 15 | | -0.287741 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.069679 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.068386 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.071965 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.088027 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.077294 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.082324 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.107687 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.063088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.057136
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= 0.302580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224816 6.117560
2 0.302611 8.234473
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.854877482192407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8699 %
Double Excitation Contribution : 9.1301 %
||T1||/||T2|| : 3.1548
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 | 13 | | 0.873298 |
| 1 3 | 2 1 | 14 | | -0.321950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.076861 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.085955 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.099160 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.083447 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.095411 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.115373 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063034 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.083684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.190651
Printed all double excitations greater than 0.060432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4494 %
Double Excitation Contribution : 8.5506 %
||T1||/||T2|| : 3.2703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.871157 |
| 3 1 | 2 2 | 7 | | 0.370606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.075074 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.081230 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097437 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.079230 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.083662 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099554 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.091463 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191258
Printed all double excitations greater than 0.058483
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225069 6.124428
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225068 6.124417
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 -106.932420590849318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1581 %
Double Excitation Contribution : 8.8419 %
||T1||/||T2|| : 3.2109
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 | 13 | | 0.874662 |
| 1 3 | 2 1 | 14 | | -0.322625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.074257 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.083642 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.097450 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.081342 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.093519 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.113897 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063197 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.081857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190953
Printed all double excitations greater than 0.059471
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.308324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2233084909 6.0765331428
2 0.3008259416 8.1858902785
3 0.3103255385 8.4443874574
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.934180308319256
@@ 3 2 -106.856662857555875
@@ 3 3 -106.847163260735982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7235 %
Double Excitation Contribution (+/-): 0.9469 % / 2.3296 %
||T1||/||T2|| : 5.4333
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 | 13 | | 0.890886 |
| 1 3 | 2 1 | 14 | | -0.351990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.039443 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044088 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.050695 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.041075 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047043 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.057990 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.042492 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.037873 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.036365 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.044973 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.040116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8573 %
Double Excitation Contribution (+/-): 0.9966 % / 2.1462 %
||T1||/||T2|| : 5.5515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.886843 |
| 3 1 | 2 2 | 7 | | 0.396022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.038248 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.041378 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049649 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.036368 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.040565 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041705 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049703 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.046327 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.035716 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.036088 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.038814 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.044169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.035456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1531 %
Double Excitation Contribution (+/-): 0.7987 % / 2.0483 %
||T1||/||T2|| : 5.8417
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 | 13 | | 0.313631 |
| 1 3 | 2 1 | 14 | | 0.855238 |
| 1 3 | 3 1 | 15 | | -0.306238 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | -0.035270 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.034458 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.035936 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.044464 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.036110 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.040578 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.050807 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033746
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= 0.310326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223295 6.076168
2 0.300818 8.185676
3 0.310341 8.444813
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.847147630656167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7201 %
Double Excitation Contribution (+/-): 0.9479 % / 2.3320 %
||T1||/||T2|| : 5.4304
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 | 13 | | 0.890888 |
| 1 3 | 2 1 | 14 | | -0.351935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.039482 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044124 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.050720 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.041115 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047070 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.058009 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.042515 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.037895 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.036400 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.044988 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.040147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.036221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8543 %
Double Excitation Contribution (+/-): 0.9976 % / 2.1481 %
||T1||/||T2|| : 5.5488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.886829 |
| 3 1 | 2 2 | 7 | | 0.396017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.038279 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.041406 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049669 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.036402 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.040598 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041727 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049726 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.046348 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.035722 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.036120 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.038840 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.044191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196829
Printed all double excitations greater than 0.035472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1530 %
Double Excitation Contribution (+/-): 0.7987 % / 2.0483 %
||T1||/||T2|| : 5.8417
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 | 13 | | 0.313593 |
| 1 3 | 2 1 | 14 | | 0.855252 |
| 1 3 | 3 1 | 15 | | -0.306232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | -0.035270 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.034457 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.035935 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.044464 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.036109 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.040577 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.050807 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197132
Printed all double excitations greater than 0.033746
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= 0.300818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223323 6.076935
2 0.300841 8.186303
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.856647700950944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7362 %
Double Excitation Contribution (+/-): 0.9422 % / 2.3216 %
||T1||/||T2|| : 5.4441
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 | 13 | | 0.890953 |
| 1 3 | 2 1 | 14 | | -0.351980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.039309 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043971 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.050608 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.040962 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.046933 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.057906 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.042385 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.037764 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.036214 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.044869 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196709
Printed all double excitations greater than 0.036132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8688 %
Double Excitation Contribution (+/-): 0.9923 % / 2.1388 %
||T1||/||T2|| : 5.5621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.886918 |
| 3 1 | 2 2 | 7 | | 0.396005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.038120 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.041265 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049563 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.036243 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.040461 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041619 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049626 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.046231 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.035723 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.035953 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.038691 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.044083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196844
Printed all double excitations greater than 0.035390
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223519 6.082270
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223521 6.082315
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 -106.933967837644744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8586 %
Double Excitation Contribution (+/-): 0.8988 % / 2.2426 %
||T1||/||T2|| : 5.5527
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 | 13 | | 0.891273 |
| 1 3 | 2 1 | 14 | | -0.352805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.037988 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042790 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.049710 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.039795 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.045865 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.057092 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.041397 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.036779 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.043909 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035448
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.390476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2891500492 7.8681730843
2 0.2907265361 7.9110714739
3 0.3903262728 10.6213181755
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.868338749960643
@@ 4 2 -106.866762263101094
@@ 4 3 -106.767162526434475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2802 %
Double Excitation Contribution : 8.7198 %
||T1||/||T2|| : 3.2355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.618291 |
| 2 3 | 2 1 | 11 | | 0.254670 |
| 3 2 | 1 1 | 5 | | 0.618290 |
| 3 2 | 2 1 | 6 | | 0.254670 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.064193 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.079183 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.059159 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.069116 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059159 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.069116 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.064193 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.079183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191081
Printed all double excitations greater than 0.059059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5111 %
Double Excitation Contribution : 8.4889 %
||T1||/||T2|| : 3.2833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.619855 |
| 2 3 | 2 1 | 11 | | -0.253365 |
| 3 2 | 1 1 | 5 | | 0.619855 |
| 3 2 | 2 1 | 6 | | 0.253364 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.063153 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.078676 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.059295 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.069245 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.059295 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.069245 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.063153 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.191323
Printed all double excitations greater than 0.058272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3901 %
Double Excitation Contribution : 8.6099 %
||T1||/||T2|| : 3.2580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.263142 |
| 2 3 | 2 1 | 11 | | 0.616206 |
| 3 2 | 1 1 | 5 | | -0.263136 |
| 3 2 | 2 1 | 6 | | 0.616193 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.077889 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.061969 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.068151 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.065199 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.061971 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.068153 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.065201 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.077890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191196
Printed all double excitations greater than 0.058685
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= 0.390326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289150 7.868181
2 0.290727 7.911079
3 0.390326 10.621323
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 -106.767162358417792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2802 %
Double Excitation Contribution : 8.7198 %
||T1||/||T2|| : 3.2355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.618291 |
| 2 3 | 2 1 | 11 | | 0.254670 |
| 3 2 | 1 1 | 5 | | 0.618291 |
| 3 2 | 2 1 | 6 | | 0.254670 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.064193 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.079183 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.059159 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.069116 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059159 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.069116 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.064193 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.079183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191081
Printed all double excitations greater than 0.059059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5111 %
Double Excitation Contribution : 8.4889 %
||T1||/||T2|| : 3.2833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.619855 |
| 2 3 | 2 1 | 11 | | -0.253365 |
| 3 2 | 1 1 | 5 | | 0.619855 |
| 3 2 | 2 1 | 6 | | 0.253364 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.063153 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.078676 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.059295 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.069245 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.059295 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.069245 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.063153 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.191323
Printed all double excitations greater than 0.058272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3901 %
Double Excitation Contribution : 8.6099 %
||T1||/||T2|| : 3.2580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.263141 |
| 2 3 | 2 1 | 11 | | 0.616206 |
| 3 2 | 1 1 | 5 | | -0.263136 |
| 3 2 | 2 1 | 6 | | 0.616193 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.077889 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.061969 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.068151 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.065199 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.061971 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.068153 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.065201 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.077890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191196
Printed all double excitations greater than 0.058685
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= 0.290727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289319 7.872758
2 0.290876 7.915142
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= 0.290876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289318 7.872753
2 0.290876 7.915137
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 -106.866612842138281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5843 %
Double Excitation Contribution : 8.4157 %
||T1||/||T2|| : 3.2989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.619417 |
| 2 3 | 2 1 | 11 | | 0.254864 |
| 3 2 | 1 1 | 5 | | 0.619417 |
| 3 2 | 2 1 | 6 | | 0.254864 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.062605 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077986 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067792 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.067792 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.062605 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.191399
Printed all double excitations greater than 0.058020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8258 %
Double Excitation Contribution : 8.1742 %
||T1||/||T2|| : 3.3517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.620983 |
| 2 3 | 2 1 | 11 | | -0.253627 |
| 3 2 | 1 1 | 5 | | 0.620983 |
| 3 2 | 2 1 | 6 | | 0.253627 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.061496 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077466 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.057455 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067897 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.057455 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.067897 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.061496 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191652
Printed all double excitations greater than 0.057181
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289319 7.872772
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 -106.868169742897052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5880 %
Double Excitation Contribution : 8.4120 %
||T1||/||T2|| : 3.2997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.619421 |
| 2 3 | 2 1 | 11 | | 0.254885 |
| 3 2 | 1 1 | 5 | | 0.619421 |
| 3 2 | 2 1 | 6 | | 0.254885 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.062584 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077971 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067776 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.067776 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.062584 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.191403
Printed all double excitations greater than 0.058007
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.388557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2867421404 7.8026505509
2 0.2903428278 7.9006302390
3 0.3888943937 10.5823547628
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.870746658827912
@@ 4 2 -106.867145971434482
@@ 4 3 -106.768594405548356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2430 %
Double Excitation Contribution (+/-): 0.6236 % / 2.1335 %
||T1||/||T2|| : 5.9389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.631066 |
| 2 3 | 2 1 | 11 | | 0.273115 |
| 3 2 | 1 1 | 5 | | 0.631066 |
| 3 2 | 2 1 | 6 | | 0.273115 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039925 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.034450 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034450 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197224
Printed all double excitations greater than 0.033209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1181 %
Double Excitation Contribution (+/-): 0.6571 % / 2.2248 %
||T1||/||T2|| : 5.8051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.637815 |
| 2 3 | 2 1 | 11 | | 0.262188 |
| 3 2 | 1 1 | 5 | | -0.637815 |
| 3 2 | 2 1 | 6 | | -0.262188 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040849 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034962 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034962 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.033952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9542 %
Double Excitation Contribution (+/-): 0.8433 % / 2.2024 %
||T1||/||T2|| : 5.6420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.283305 |
| 2 3 | 2 1 | 11 | | 0.627129 |
| 3 2 | 1 1 | 5 | | -0.283306 |
| 3 2 | 2 1 | 6 | | 0.627132 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.038917 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.036526 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.036526 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.038917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196931
Printed all double excitations greater than 0.034904
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= 0.388894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286745 7.802724
2 0.290346 7.900704
3 0.388897 10.582430
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 -106.768591629071594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2430 %
Double Excitation Contribution (+/-): 0.6236 % / 2.1335 %
||T1||/||T2|| : 5.9389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.631065 |
| 2 3 | 2 1 | 11 | | 0.273117 |
| 3 2 | 1 1 | 5 | | 0.631065 |
| 3 2 | 2 1 | 6 | | 0.273117 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039924 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.034450 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034450 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197224
Printed all double excitations greater than 0.033209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1181 %
Double Excitation Contribution (+/-): 0.6571 % / 2.2248 %
||T1||/||T2|| : 5.8051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.637815 |
| 2 3 | 2 1 | 11 | | 0.262188 |
| 3 2 | 1 1 | 5 | | -0.637815 |
| 3 2 | 2 1 | 6 | | -0.262188 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040849 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034962 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034962 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.033952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9542 %
Double Excitation Contribution (+/-): 0.8433 % / 2.2024 %
||T1||/||T2|| : 5.6420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.283308 |
| 2 3 | 2 1 | 11 | | 0.627128 |
| 3 2 | 1 1 | 5 | | -0.283310 |
| 3 2 | 2 1 | 6 | | 0.627131 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.038917 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.036526 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.036526 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.038917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196931
Printed all double excitations greater than 0.034904
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= 0.290346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286841 7.805336
2 0.290476 7.904256
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= 0.290476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286842 7.805362
2 0.290477 7.904282
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 -106.867011779153316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3560 %
Double Excitation Contribution (+/-): 0.5963 % / 2.0477 %
||T1||/||T2|| : 6.0681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.631429 |
| 2 3 | 2 1 | 11 | | 0.273233 |
| 3 2 | 1 1 | 5 | | 0.631430 |
| 3 2 | 2 1 | 6 | | 0.273233 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039274 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033733 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033733 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197338
Printed all double excitations greater than 0.032521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2326 %
Double Excitation Contribution (+/-): 0.6279 % / 2.1395 %
||T1||/||T2|| : 5.9274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.638306 |
| 2 3 | 2 1 | 11 | | 0.262068 |
| 3 2 | 1 1 | 5 | | -0.638306 |
| 3 2 | 2 1 | 6 | | -0.262068 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040194 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034259 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034259 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.033271
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286841 7.805332
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 -106.870648110791961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3593 %
Double Excitation Contribution (+/-): 0.5954 % / 2.0453 %
||T1||/||T2|| : 6.0720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.631442 |
| 2 3 | 2 1 | 11 | | 0.273238 |
| 3 2 | 1 1 | 5 | | 0.631442 |
| 3 2 | 2 1 | 6 | | 0.273238 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039249 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033713 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033713 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032500
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9446012918
Total MP2 energy: -107.1539408400
Total CC2 energy: -107.1582324312
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1997697 | 5.43601 | 43844.373 | 91.98 |
| ^1A1 | 2 | 0.2604557 | 7.08736 | 57163.416 | 92.90 |
| ^1A1 | 3 | 0.2675373 | 7.28006 | 58717.644 | 91.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1986661 | 5.40598 | 43602.160 | 96.77 |
| ^3A1 | 2 | 0.2547505 | 6.93211 | 55911.279 | 97.58 |
| ^3A1 | 3 | 0.2589851 | 7.04734 | 56840.652 | 97.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1927048 | 5.24377 | 42293.823 | 91.86 |
| ^1B1 | 2 | 0.2687362 | 7.31268 | 58980.767 | 92.25 |
| ^1B1 | 3 | 0.2836755 | 7.71920 | 62259.569 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1922944 | 5.23260 | 42203.744 | 97.08 |
| ^3B1 | 2 | 0.2675946 | 7.28162 | 58730.230 | 97.06 |
| ^3B1 | 3 | 0.2800541 | 7.62066 | 61464.763 | 97.34 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1927048 | 5.24377 | 42293.823 | 91.86 |
| ^1B2 | 2 | 0.2687362 | 7.31268 | 58980.767 | 92.25 |
| ^1B2 | 3 | 0.2836755 | 7.71920 | 62259.569 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1922944 | 5.23260 | 42203.744 | 97.08 |
| ^3B2 | 2 | 0.2675946 | 7.28162 | 58730.230 | 97.06 |
| ^3B2 | 3 | 0.2800541 | 7.62066 | 61464.763 | 97.34 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2604566 | 7.08738 | 57163.610 | 92.13 |
| ^1A2 | 2 | 0.2620153 | 7.12980 | 57505.721 | 92.50 |
| ^1A2 | 3 | 0.3601308 | 9.79966 | 79039.583 | 92.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2589853 | 7.04735 | 56840.702 | 97.42 |
| ^3A2 | 2 | 0.2614689 | 7.11493 | 57385.787 | 97.26 |
| ^3A2 | 3 | 0.3588767 | 9.76553 | 78764.340 | 97.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9584627680
2 ^1A1 -106.8977767422
3 ^1A1 -106.8906951562
1 ^3A1 -106.9595663695
2 ^3A1 -106.9034818966
3 ^3A1 -106.8992473623
1 ^1B1 -106.9655275913
2 ^1B1 -106.8894962791
3 ^1B1 -106.8745569610
1 ^3B1 -106.9659380240
2 ^3B1 -106.8906378134
3 ^3B1 -106.8781783629
1 ^1B2 -106.9655275913
2 ^1B2 -106.8894962791
3 ^1B2 -106.8745569610
1 ^3B2 -106.9659380240
2 ^3B2 -106.8906378134
3 ^3B2 -106.8781783629
1 ^1A2 -106.8977758583
2 ^1A2 -106.8962170836
3 ^1A2 -106.7981015902
1 ^3A2 -106.8992471330
2 ^3A2 -106.8967635448
3 ^3A2 -106.7993556888
Total SCF energy: -106.9446012918
Total RSTAR energy: -107.1582324312
Total CCSD energy: -107.1538055208
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2403416 | 6.54003 | 52748.874 | 95.46 |
| ^1A1 | 2 | 0.2887032 | 7.85601 | 63363.029 | 95.40 |
| ^1A1 | 3 | 0.3080563 | 8.38264 | 67610.553 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2375771 | 6.46480 | 52142.144 | 98.39 |
| ^3A1 | 2 | 0.2790574 | 7.59354 | 61246.020 | 98.66 |
| ^3A1 | 3 | 0.2852216 | 7.76127 | 62598.895 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2263156 | 6.15836 | 49670.529 | 95.15 |
| ^1B1 | 2 | 0.3037470 | 8.26538 | 66664.771 | 95.46 |
| ^1B1 | 3 | 0.3130828 | 8.51942 | 68713.740 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2238313 | 6.09076 | 49125.293 | 98.42 |
| ^3B1 | 2 | 0.3011942 | 8.19591 | 66104.494 | 98.48 |
| ^3B1 | 3 | 0.3083241 | 8.38993 | 67669.314 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2263156 | 6.15836 | 49670.529 | 95.15 |
| ^1B2 | 2 | 0.3037470 | 8.26538 | 66664.771 | 95.46 |
| ^1B2 | 3 | 0.3130828 | 8.51942 | 68713.740 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2238313 | 6.09076 | 49125.293 | 98.42 |
| ^3B2 | 2 | 0.3011942 | 8.19591 | 66104.494 | 98.48 |
| ^3B2 | 3 | 0.3083241 | 8.38993 | 67669.314 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2887034 | 7.85602 | 63363.068 | 95.07 |
| ^1A2 | 2 | 0.2900658 | 7.89309 | 63662.090 | 95.35 |
| ^1A2 | 3 | 0.3904761 | 10.62540 | 85699.602 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2852164 | 7.76113 | 62597.756 | 98.56 |
| ^3A2 | 2 | 0.2894737 | 7.87698 | 63532.140 | 98.48 |
| ^3A2 | 3 | 0.3885565 | 10.57316 | 85278.300 | 98.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9134639649
2 ^1A1 -106.8651023164
3 ^1A1 -106.8457491713
1 ^3A1 -106.9162284308
2 ^3A1 -106.8747481181
3 ^3A1 -106.8685839678
1 ^1B1 -106.9274899357
2 ^1B1 -106.8500584726
3 ^1B1 -106.8407226823
1 ^3B1 -106.9299742131
2 ^3B1 -106.8526112805
3 ^3B1 -106.8454814352
1 ^1B2 -106.9274899357
2 ^1B2 -106.8500584726
3 ^1B2 -106.8407226823
1 ^3B2 -106.9299742131
2 ^3B2 -106.8526112805
3 ^3B2 -106.8454814352
1 ^1A2 -106.8651021387
2 ^1A2 -106.8637396945
3 ^1A2 -106.7633293986
1 ^3A2 -106.8685891538
2 ^3A2 -106.8643317886
3 ^3A2 -106.7652489916
Total SCF energy: -106.9446012918
Total RSTAR energy: -107.1538055208
Total CC3 energy: -107.1574887992
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2368730 | 6.44564 | 51987.619 | 90.95 |
| ^1A1 | 2 | 0.2893177 | 7.87273 | 63497.892 | 92.30 |
| ^1A1 | 3 | 0.3045558 | 8.28739 | 66842.273 | 90.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2349437 | 6.39314 | 51564.189 | 96.35 |
| ^3A1 | 2 | 0.2815510 | 7.66139 | 61793.305 | 97.54 |
| ^3A1 | 3 | 0.2868528 | 7.80566 | 62956.902 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2250682 | 6.12442 | 49396.762 | 91.16 |
| ^1B1 | 2 | 0.3026113 | 8.23447 | 66415.507 | 91.45 |
| ^1B1 | 3 | 0.3145551 | 8.55948 | 69036.870 | 91.84 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2235210 | 6.08231 | 49057.180 | 96.86 |
| ^3B1 | 2 | 0.3008411 | 8.18630 | 66026.989 | 96.87 |
| ^3B1 | 3 | 0.3103412 | 8.44481 | 68112.013 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2250682 | 6.12442 | 49396.762 | 91.16 |
| ^1B2 | 2 | 0.3026113 | 8.23447 | 66415.507 | 91.45 |
| ^1B2 | 3 | 0.3145551 | 8.55948 | 69036.870 | 91.84 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2235210 | 6.08231 | 49057.180 | 96.86 |
| ^3B2 | 2 | 0.3008411 | 8.18630 | 66026.989 | 96.87 |
| ^3B2 | 3 | 0.3103412 | 8.44481 | 68112.013 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2893191 | 7.87277 | 63498.193 | 91.59 |
| ^1A2 | 2 | 0.2908760 | 7.91514 | 63839.893 | 91.83 |
| ^1A2 | 3 | 0.3903264 | 10.62132 | 85666.751 | 91.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2868407 | 7.80533 | 62954.254 | 97.36 |
| ^3A2 | 2 | 0.2904770 | 7.90428 | 63752.336 | 97.23 |
| ^3A2 | 3 | 0.3888972 | 10.58243 | 85353.062 | 96.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9206157774
2 ^1A1 -106.8681711125
3 ^1A1 -106.8529329928
1 ^3A1 -106.9225450634
2 ^3A1 -106.8759377841
3 ^3A1 -106.8706360428
1 ^1B1 -106.9324205908
2 ^1B1 -106.8548774822
3 ^1B1 -106.8429336723
1 ^3B1 -106.9339678376
2 ^3B1 -106.8566477010
3 ^3B1 -106.8471476307
1 ^1B2 -106.9324205908
2 ^1B2 -106.8548774822
3 ^1B2 -106.8429336723
1 ^3B2 -106.9339678376
2 ^3B2 -106.8566477010
3 ^3B2 -106.8471476307
1 ^1A2 -106.8681697429
2 ^1A2 -106.8666128421
3 ^1A2 -106.7671623584
1 ^3A2 -106.8706481108
2 ^3A2 -106.8670117792
3 ^3A2 -106.7685916291
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 588.143 97.348
Date and time (Linux) : Wed Oct 9 16:47:52 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 48 seconds
Total wall time used in DALTON: 1 minute 37 seconds
Date and time (Linux) : Wed Oct 9 16:47:52 2019
Host name : nazare063.cluster
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