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Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:28:36 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/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 0.47694734 Isotope 1
5 : 0.00000000 0.00000000 -0.82305266 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8230526603
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4769473397
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.298627 0.000000 1.000000 0.000000
IC 3.298627 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 153208.92 MHz ( 5.110499 cm-1)
@ Nuclear repulsion energy : 34.615384615385 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B 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 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B 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 0.17726276 0.45055695 1.50289623
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 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
-26.393356 -7.861911 -1.777043 -0.734880 -0.313903
-0.104006
Huckel EWMO eigenvalues for symmetry : 2
-0.848259 -0.191641
Huckel EWMO eigenvalues for symmetry : 3
-0.848259 -0.191641
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:28:36 2019
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 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 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -121.661200636 4.52D+00 -1.22D+02 5 1 1 0
Virial theorem: -V/T = 1.959075
@ MULPOP B -0.23; F 0.23;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -122.413000325 1.40D+00 -7.52D-01 5 1 1 0
Virial theorem: -V/T = 1.924495
@ MULPOP B -0.65; F 0.65;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -122.475321216 2.97D-01 -6.23D-02 5 1 1 0
Virial theorem: -V/T = 1.943994
@ MULPOP B -0.96; F 0.96;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -122.480752115 6.13D-02 -5.43D-03 5 1 1 0
Virial theorem: -V/T = 1.941491
@ MULPOP B -0.95; F 0.95;
-----------------------------------------------------------------------------
@ 5 -122.481142114 1.38D-02 -3.90D-04 5 1 1 0
Virial theorem: -V/T = 1.941757
@ MULPOP B -0.97; F 0.97;
-----------------------------------------------------------------------------
@ 6 -122.481174578 2.44D-03 -3.25D-05 5 1 1 0
Virial theorem: -V/T = 1.941692
@ MULPOP B -0.98; F 0.98;
-----------------------------------------------------------------------------
@ 7 -122.481175621 4.06D-04 -1.04D-06 5 1 1 0
Virial theorem: -V/T = 1.941707
@ MULPOP B -0.98; F 0.98;
-----------------------------------------------------------------------------
@ 8 -122.481175644 4.71D-05 -2.33D-08 5 1 1 0
Virial theorem: -V/T = 1.941704
@ MULPOP B -0.98; F 0.98;
-----------------------------------------------------------------------------
@ 9 -122.481175645 3.54D-06 -2.50D-10 5 1 1 0
Virial theorem: -V/T = 1.941704
@ MULPOP B -0.98; F 0.98;
-----------------------------------------------------------------------------
@ 10 -122.481175645 4.34D-07 -9.09D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -122.481175644624 4.34D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.49516409 -7.78634276 -1.93953135 -0.98758709 -0.34309398
0.22812508 0.43677685 0.88121312 0.97307586 1.48517121
1.71628261 2.45909021 3.84250312 3.91167336 6.82823729
8.08793498
2 B1 -1.08465291 0.19648742 0.63864994 1.28463026 1.47181119
4.42683843
3 B2 -1.08465291 0.19648742 0.63864994 1.28463026 1.47181119
4.42683843
4 A2 0.88121312 3.84250312
E(LUMO) : 0.19648742 au (symmetry 2)
- E(HOMO) : -0.34309398 au (symmetry 1)
------------------------------------------
gap : 0.53958140 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -122.481175644624
@ Nuclear repulsion: 34.615384615385
@ Electronic energy: -157.096560260008
@ Final gradient norm: 0.000000434432
Date and time (Linux) : Wed Oct 9 15:28:36 2019
Host name : nazare076.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s -0.0016 1.0016 0.0580 0.0141 0.0393 -0.0591 -0.0879
2 B :s -0.0044 0.0716 -0.8021 -0.7654 -0.5306 -0.2363 -0.7422
3 B :s 0.0016 -0.0442 0.4739 0.5058 -0.3653 1.2442 2.2309
4 B :pz -0.0028 0.0445 -0.5918 -0.7314 0.5412 0.2376 1.0121
5 B :pz 0.0015 -0.0217 0.2982 0.3872 -0.1021 1.0016 -1.1344
6 B :dxx 0.0007 -0.0002 0.0142 0.0092 -0.0087 -0.0854 -0.2581
7 B :dyy 0.0007 -0.0002 0.0142 0.0092 -0.0087 -0.0854 -0.2581
8 B :dzz -0.0000 0.0068 -0.0599 -0.0718 0.0384 0.0025 -0.2571
9 F :s 1.0018 -0.0070 -0.0105 -0.0199 0.0146 0.0124 0.0143
10 F :s 0.0122 0.0677 -1.0526 0.0642 0.2239 -0.1995 0.1039
11 F :s -0.0042 -0.0901 0.6716 0.7706 -0.1072 -0.7843 -0.5404
12 F :pz -0.0052 -0.0596 0.2497 1.0676 -0.0404 -0.1260 -0.0473
13 F :pz 0.0031 0.0418 -0.1941 -0.2746 0.0844 -0.1044 0.4853
14 F :dxx -0.0014 -0.0035 -0.0021 0.0036 -0.0064 0.0127 0.0050
15 F :dyy -0.0014 -0.0035 -0.0021 0.0036 -0.0064 0.0127 0.0050
16 F :dzz -0.0004 0.0087 -0.0206 -0.0199 0.0169 -0.0005 -0.0198
Orbital 8 9 10 11 12 13 14
1 B :s 0.0000 0.3081 0.9469 0.0491 -0.5993 -0.0000 1.2902
2 B :s -0.0000 1.5982 4.3691 -1.0737 -1.6945 -0.0000 5.5356
3 B :s 0.0000 -0.4335 -2.5610 -1.0243 1.6677 0.0000 -3.0585
4 B :pz -0.0000 -0.0171 -0.6989 0.4053 0.9009 -0.0000 3.3529
5 B :pz 0.0000 0.4280 -0.2913 -0.3788 -0.6200 0.0000 -1.5360
6 B :dxx -0.4936 -0.4414 -0.1838 0.5468 -0.5176 0.1439 -0.3175
7 B :dyy 0.4936 -0.4414 -0.1838 0.5468 -0.5176 -0.1439 -0.3175
8 B :dzz 0.0000 0.4992 -1.0271 0.7863 0.2076 0.0000 0.4619
9 F :s 0.0000 0.0250 -0.0940 -0.2225 -0.8018 0.0000 -0.3475
10 F :s 0.0000 0.2805 -0.5551 -1.0434 -2.9916 0.0000 -1.3851
11 F :s -0.0000 -1.3638 1.1011 0.9197 4.0519 0.0000 -2.1039
12 F :pz -0.0000 -0.4208 -0.6851 -0.7968 0.5644 -0.0000 0.8983
13 F :pz 0.0000 0.2858 2.2966 0.8101 -1.5899 0.0000 -0.3284
14 F :dxx -0.0249 -0.0117 -0.0381 -0.0728 -0.0392 -0.5136 -0.2363
15 F :dyy 0.0249 -0.0117 -0.0381 -0.0728 -0.0392 0.5136 -0.2363
16 F :dzz -0.0000 0.0235 0.0250 0.0024 -0.3539 -0.0000 0.4426
Orbital 15
1 B :s 4.9131
2 B :s 15.7526
3 B :s -9.1197
4 B :pz 5.6016
5 B :pz -2.8454
6 B :dxx -0.4105
7 B :dyy -0.4105
8 B :dzz 0.0559
9 F :s 0.0582
10 F :s -0.0559
11 F :s -7.9180
12 F :pz 0.9873
13 F :pz 2.4697
14 F :dxx 0.3131
15 F :dyy 0.3131
16 F :dzz -0.3523
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.4936 -0.1359 1.7429 1.6935 1.3196 1.9824
2 B :px 0.2438 -1.0272 -1.3459 -0.2192 -0.7236 -0.8758
3 B :dxz -0.1051 -0.0451 -0.3381 1.2526 1.2017 0.8041
4 F :px -0.9611 0.3025 -0.3207 0.6924 -1.1332 -0.0005
5 F :px 0.2665 0.2032 -0.1640 -2.8125 0.0139 -1.3980
6 F :dxz 0.0560 -0.0126 -0.0394 -0.0684 -0.0205 1.1627
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.4936 -0.1359 1.7429 1.6935 1.3196 1.9824
2 B :py 0.2438 -1.0272 -1.3459 -0.2192 -0.7236 -0.8758
3 B :dyz -0.1051 -0.0451 -0.3381 1.2526 1.2017 0.8041
4 F :py -0.9611 0.3025 -0.3207 0.6924 -1.1332 -0.0005
5 F :py 0.2665 0.2032 -0.1640 -2.8125 0.0139 -1.3980
6 F :dyz 0.0560 -0.0126 -0.0394 -0.0684 -0.0205 1.1627
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9872 -0.2878
2 F :dxy -0.0498 1.0271
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 15:28:36 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -122.7153980486885700
Iter. 1: Coupled cluster CC2 energy : -122.7153142557982193
Iter. 2: Coupled cluster CC2 energy : -122.7164971822906239
Iter. 3: Coupled cluster CC2 energy : -122.7166376248108151
Iter. 4: Coupled cluster CC2 energy : -122.7166144025450905
Iter. 5: Coupled cluster CC2 energy : -122.7166132482288958
Iter. 6: Coupled cluster CC2 energy : -122.7166138421591199
Iter. 7: Coupled cluster CC2 energy : -122.7166138733021512
Iter. 8: Coupled cluster CC2 energy : -122.7166138614810791
Iter. 9: Coupled cluster CC2 energy : -122.7166138616038324
CC2 energy converged to within 0.10D-07 is -122.716613861604
Final 2-norm of the CC vector function: 3.20984221D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.4811756446
Total MP2 energy: -122.7153980487
Total CC2 energy: -122.7166138616
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3395803418 9.2404511514
2 0.5402765975 14.7016740742
3 0.7987172006 21.7342006199
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.377033519785655
@@ 1 2 -122.176337264104689
@@ 1 3 -121.917896661028990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9265 %
Double Excitation Contribution : 2.0735 %
||T1||/||T2|| : 6.8722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.988264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.054256 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.088694 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.033742 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.039150 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.039151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6766 %
Double Excitation Contribution : 1.3234 %
||T1||/||T2|| : 8.6349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.988313 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.058026 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.038882 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.023412 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.027488 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.038883 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.023412 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.027488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1636 %
Double Excitation Contribution : 3.8364 %
||T1||/||T2|| : 5.0066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.965108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.056242 |
| 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | 0.039616 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.051485 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.054229 |
| 2 1 2 1 | 4 1 1 4 | 59 34 | 1745 | -0.052595 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.054229 |
| 3 1 3 1 | 4 1 1 4 | 64 34 | 2050 | -0.052595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196126
Printed all double excitations greater than 0.039174
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3141083343 8.5473225693
2 0.4315221997 11.7423163712
3 0.7698310411 20.9481682358
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.402505527261454
@@ 1 2 -122.285091661901518
@@ 1 3 -121.946782820514571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5799 %
Double Excitation Contribution (+/-): 0.0813 % / 0.3388 %
||T1||/||T2|| : 15.3953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.992153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.032401 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.023161 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.018966 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.018966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199579
Printed all double excitations greater than 0.012964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8385 %
Double Excitation Contribution (+/-): 0.0287 % / 0.1328 %
||T1||/||T2|| : 24.8661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.993890 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.012151 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.009698 |
| 1 1 1 1 | 5 2 5 5 | 49 46 | (-) 1222 | -0.008952 |
| 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | 0.008067 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.012454 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.012454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199838
Printed all double excitations greater than 0.008037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7180 %
Double Excitation Contribution (+/-): 0.4676 % / 0.8144 %
||T1||/||T2|| : 8.7751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.975069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.025133 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | -0.024227 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.026771 |
| 2 1 2 1 | 4 1 1 4 | 59 34 | (-) 1745 | 0.026041 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | -0.024227 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.026771 |
| 3 1 3 1 | 4 1 1 4 | 64 34 | (-) 2050 | 0.026041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022645
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3122478472 8.4966961387
2 0.6381250928 17.3642670746
3 0.7732757077 21.0419023816
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.404366014409504
@@ 2 2 -122.078488768789867
@@ 2 3 -121.943338153936054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6726 %
Double Excitation Contribution : 2.3274 %
||T1||/||T2|| : 6.4781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.986936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058047 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.096391 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.050795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0311 %
Double Excitation Contribution : 1.9689 %
||T1||/||T2|| : 7.0563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.985466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.038618 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.075435 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.046695 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.035309 |
| 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.035309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9220 %
Double Excitation Contribution : 4.0780 %
||T1||/||T2|| : 4.8499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.961987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.052257 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.067248 |
| 2 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.042074 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.054318 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.059010 |
| 2 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.040819 |
| 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.053287 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.047639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195880
Printed all double excitations greater than 0.040388
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2378632154 6.4725873437
2 0.5456202908 14.8470833663
3 0.7636688220 20.7804857239
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.478750646201547
@@ 2 2 -122.170993570781022
@@ 2 3 -121.952945039629299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7366 %
Double Excitation Contribution (+/-): 0.0430 % / 0.2204 %
||T1||/||T2|| : 19.4607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.970889 |
| 2 1 | 2 5 | 22 | | -0.228465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.011173 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025312 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.013527 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.010882 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.012140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199736
Printed all double excitations greater than 0.010264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7739 %
Double Excitation Contribution (+/-): 0.0492 % / 0.1769 %
||T1||/||T2|| : 21.0083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.224022 |
| 2 1 | 2 5 | 22 | | 0.972469 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.009632 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.014558 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012140 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.011158 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.010695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.199774
Printed all double excitations greater than 0.009509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5209 %
Double Excitation Contribution (+/-): 0.4966 % / 0.9825 %
||T1||/||T2|| : 8.1613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.965951 |
| 2 1 | 2 4 | 17 | | -0.200136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.026058 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.027306 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | 0.027397 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | -0.026739 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.025711 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.029272 |
| 2 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | -0.026513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024324
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3122478472 8.4966961387
2 0.6381250928 17.3642670746
3 0.7732757077 21.0419023816
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.404366014409504
@@ 3 2 -122.078488768789882
@@ 3 3 -121.943338153936054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6726 %
Double Excitation Contribution : 2.3274 %
||T1||/||T2|| : 6.4781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.986936 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058047 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.096391 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.050795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0311 %
Double Excitation Contribution : 1.9689 %
||T1||/||T2|| : 7.0563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.985466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.038618 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.075435 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.046695 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.035309 |
| 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.035309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9220 %
Double Excitation Contribution : 4.0780 %
||T1||/||T2|| : 4.8499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.961987 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.052257 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.059010 |
| 3 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.040819 |
| 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.053287 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.067248 |
| 3 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.042074 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.054318 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.047639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195880
Printed all double excitations greater than 0.040388
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2378632154 6.4725873437
2 0.5456202908 14.8470833663
3 0.7636688220 20.7804857239
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.478750646201547
@@ 3 2 -122.170993570781022
@@ 3 3 -121.952945039629299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7366 %
Double Excitation Contribution (+/-): 0.0430 % / 0.2204 %
||T1||/||T2|| : 19.4607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.970889 |
| 3 1 | 2 5 | 22 | | -0.228465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.011173 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025312 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.013527 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.012140 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.010882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199736
Printed all double excitations greater than 0.010264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7739 %
Double Excitation Contribution (+/-): 0.0492 % / 0.1769 %
||T1||/||T2|| : 21.0083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.224022 |
| 3 1 | 2 5 | 22 | | 0.972469 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.009632 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.014558 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012140 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.011158 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.010695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.199774
Printed all double excitations greater than 0.009509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5209 %
Double Excitation Contribution (+/-): 0.4966 % / 0.9825 %
||T1||/||T2|| : 8.1613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.965951 |
| 3 1 | 2 4 | 17 | | -0.200136 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.026058 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.029272 |
| 3 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | -0.026513 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.027306 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | 0.027397 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | -0.026739 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.025711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024324
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.801
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8720435669 23.7295125462
2 0.9033381664 24.5810819183
3 0.9037698089 24.5928275079
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.844570294723610
@@ 4 2 -121.813275695173658
@@ 4 3 -121.812844052683872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0809 %
Double Excitation Contribution : 8.9191 %
||T1||/||T2|| : 3.1956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.938768 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.260185 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.065741 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.065743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.190873
Printed all double excitations greater than 0.059730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2964 %
Double Excitation Contribution : 3.7036 %
||T1||/||T2|| : 5.0991
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 | 16 | | 0.667895 |
| 3 2 | 1 1 | 11 | | 0.668603 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.059784 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.044590 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.038901 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.040391 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.040349 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.038945 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.044548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.196261
Printed all double excitations greater than 0.038489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5750 %
Double Excitation Contribution : 3.4250 %
||T1||/||T2|| : 5.3101
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 | 16 | | 0.680208 |
| 3 2 | 1 1 | 11 | | -0.680037 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.039367 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.039365 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.039367 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.039376 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.039359 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.039377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196545
Printed all double excitations greater than 0.037014
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8222281071 22.3739649308
2 0.8947579100 24.3476012644
3 0.9013330830 24.5265208215
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.894385754495630
@@ 4 2 -121.821855951587111
@@ 4 3 -121.815280778647747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7649 %
Double Excitation Contribution (+/-): 0.0572 % / 0.1779 %
||T1||/||T2|| : 20.5977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.951955 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.012880 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.013982 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.013609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.199765
Printed all double excitations greater than 0.009698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9253 %
Double Excitation Contribution (+/-): 0.3097 % / 0.7650 %
||T1||/||T2|| : 9.5941
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 | 16 | | 0.651558 |
| 3 2 | 1 1 | 11 | | 0.651607 |
| 4 1 | 1 5 | 9 | | -0.305861 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 17 11 | (-) 397 | 0.004465 |
| 3 2 1 1 | 3 1 4 3 | 18 11 | (-) 398 | 0.004405 |
| 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 400 | -0.005497 |
| 3 2 1 1 | 1 2 3 4 | 11 17 | (-) 619 | -0.004465 |
| 3 2 1 1 | 1 3 3 4 | 11 18 | (-) 657 | -0.004405 |
| 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 733 | 0.005497 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.011059 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.011053 |
| 4 2 2 1 | 1 1 1 5 | 26 21 | (-) 786 | 0.006456 |
| 1 2 3 1 | 1 1 1 3 | 28 11 | (-) 408 | -0.004499 |
| 1 2 3 1 | 6 1 1 3 | 33 11 | (-) 413 | -0.005873 |
| 1 2 3 1 | 10 1 1 3 | 37 11 | (-) 417 | -0.004960 |
| 1 2 3 1 | 11 1 1 3 | 38 11 | (-) 418 | 0.006711 |
| 1 2 3 1 | 2 1 1 5 | 29 21 | (-) 789 | -0.006014 |
| 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | -0.012052 |
| 1 2 3 1 | 10 2 1 5 | 37 22 | (-) 835 | 0.008007 |
| 3 1 1 2 | 1 1 3 1 | 11 26 | (-) 961 | 0.004959 |
| 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | 0.012052 |
| 3 1 1 2 | 2 1 5 1 | 22 26 | (-) 972 | -0.008007 |
| 3 1 1 2 | 1 2 3 1 | 11 27 | (-) 999 | -0.006711 |
| 3 1 1 2 | 1 3 5 1 | 21 28 | (-) 1047 | -0.006455 |
| 3 1 1 2 | 1 5 3 1 | 11 30 | (-) 1113 | -0.004499 |
| 3 1 1 2 | 1 6 5 1 | 21 31 | (-) 1161 | 0.006014 |
| 3 1 1 2 | 1 10 3 1 | 11 35 | (-) 1303 | -0.005873 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.004489 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.004824 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.004605 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.010722 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.011640 |
| 4 1 1 1 | 1 2 4 4 | 7 35 | (+) 2131 | -0.009808 |
| 4 1 1 1 | 1 2 4 4 | 7 35 | (-) 2131 | 0.010480 |
| 4 1 1 1 | 2 2 4 4 | 8 35 | (+) 2132 | -0.009335 |
| 4 1 1 1 | 2 2 4 4 | 8 35 | (-) 2132 | 0.010707 |
| 4 1 1 1 | 1 2 5 4 | 9 35 | (+) 2133 | -0.007916 |
| 4 1 1 1 | 1 2 5 4 | 9 35 | (-) 2133 | 0.007984 |
| 4 1 1 1 | 1 3 1 4 | 1 36 | (+) 2145 | -0.004272 |
| 4 1 1 1 | 1 3 1 4 | 1 36 | (-) 2145 | 0.007163 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.017926 |
| 4 1 1 1 | 1 3 4 4 | 7 36 | (-) 2151 | -0.010330 |
| 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.013390 |
| 4 1 1 1 | 1 3 5 4 | 9 36 | (-) 2153 | -0.015307 |
| 4 1 1 1 | 1 6 1 4 | 1 39 | (+) 2205 | 0.005794 |
| 4 1 1 1 | 1 6 1 4 | 1 39 | (-) 2205 | -0.006752 |
| 4 1 1 1 | 1 6 2 4 | 3 39 | (+) 2207 | -0.004645 |
| 4 1 1 1 | 1 7 1 5 | 1 51 | (+) 2445 | -0.006066 |
| 4 1 1 1 | 1 7 1 5 | 1 51 | (-) 2445 | 0.005792 |
| 4 1 1 1 | 1 7 2 5 | 3 51 | (-) 2447 | -0.004824 |
| 4 1 1 1 | 2 7 2 5 | 4 51 | (+) 2448 | 0.006530 |
| 4 1 1 1 | 2 7 2 5 | 4 51 | (-) 2448 | -0.005234 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.010722 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.011640 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (+) 2465 | 0.011782 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.018412 |
| 4 1 1 1 | 2 8 1 5 | 2 52 | (-) 2466 | 0.005921 |
| 4 1 1 1 | 1 8 2 5 | 3 52 | (+) 2467 | 0.007109 |
| 4 1 1 1 | 1 8 2 5 | 3 52 | (-) 2467 | -0.005675 |
| 4 1 1 1 | 2 8 2 5 | 4 52 | (+) 2468 | -0.004205 |
| 4 1 1 1 | 2 8 2 5 | 4 52 | (-) 2468 | 0.005134 |
| 4 1 1 1 | 2 8 3 5 | 6 52 | (+) 2470 | -0.004272 |
| 4 1 1 1 | 2 8 3 5 | 6 52 | (-) 2470 | 0.007163 |
| 4 1 1 1 | 2 11 3 5 | 6 55 | (+) 2530 | 0.005793 |
| 4 1 1 1 | 2 11 3 5 | 6 55 | (-) 2530 | -0.006752 |
| 4 1 1 1 | 2 11 4 5 | 8 55 | (+) 2532 | -0.004645 |
| 3 1 2 1 | 3 1 1 4 | 13 34 | (+) 2117 | 0.005084 |
| 3 1 2 1 | 3 1 1 4 | 13 34 | (-) 2117 | -0.006077 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.010259 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.007606 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.015871 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.006960 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | (-) 2156 | -0.008755 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.011641 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.011862 |
| 3 1 2 1 | 4 3 1 4 | 14 36 | (+) 2158 | 0.015157 |
| 3 1 2 1 | 4 3 1 4 | 14 36 | (-) 2158 | -0.013873 |
| 3 1 2 1 | 2 7 1 5 | 12 51 | (+) 2456 | -0.009807 |
| 3 1 2 1 | 2 7 1 5 | 12 51 | (-) 2456 | 0.010479 |
| 3 1 2 1 | 3 7 1 5 | 13 51 | (+) 2457 | -0.009334 |
| 3 1 2 1 | 3 7 1 5 | 13 51 | (-) 2457 | 0.010706 |
| 3 1 2 1 | 4 7 1 5 | 14 51 | (+) 2458 | -0.007915 |
| 3 1 2 1 | 4 7 1 5 | 14 51 | (-) 2458 | 0.007984 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.015871 |
| 3 1 2 1 | 2 8 1 5 | 12 52 | (-) 2476 | -0.008754 |
| 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.011860 |
| 3 1 2 1 | 4 8 1 5 | 14 52 | (-) 2478 | -0.013872 |
| 2 1 3 1 | 1 1 1 4 | 16 34 | (+) 2120 | -0.006067 |
| 2 1 3 1 | 1 1 1 4 | 16 34 | (-) 2120 | 0.005792 |
| 2 1 3 1 | 3 1 1 4 | 18 34 | (-) 2122 | -0.004824 |
| 2 1 3 1 | 4 1 1 4 | 19 34 | (+) 2123 | 0.006530 |
| 2 1 3 1 | 4 1 1 4 | 19 34 | (-) 2123 | -0.005234 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (+) 2140 | 0.011783 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.018414 |
| 2 1 3 1 | 2 2 1 4 | 17 35 | (-) 2141 | -0.005922 |
| 2 1 3 1 | 3 2 1 4 | 18 35 | (+) 2142 | 0.007110 |
| 2 1 3 1 | 3 2 1 4 | 18 35 | (-) 2142 | -0.005675 |
| 2 1 3 1 | 4 2 1 4 | 19 35 | (+) 2143 | -0.004205 |
| 2 1 3 1 | 4 2 1 4 | 19 35 | (-) 2143 | 0.005134 |
| 2 1 3 1 | 3 6 1 5 | 18 50 | (+) 2442 | 0.005083 |
| 2 1 3 1 | 3 6 1 5 | 18 50 | (-) 2442 | -0.006076 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.010256 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.007604 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.017926 |
| 2 1 3 1 | 2 8 1 5 | 17 52 | (-) 2481 | -0.010329 |
| 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.013388 |
| 2 1 3 1 | 4 8 1 5 | 19 52 | (-) 2483 | -0.015306 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.006960 |
| 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.011640 |
| 4 3 1 3 | 2 2 3 1 | 6 62 | (+) 2670 | -0.015155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.004147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3890 %
Double Excitation Contribution (+/-): 0.3681 % / 1.2429 %
||T1||/||T2|| : 7.8150
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 | 16 | | 0.686115 |
| 3 2 | 1 1 | 11 | | -0.686036 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.060646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025385
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -122.7166138616038324
Iter. 1: Coupled cluster CCSD energy : -122.7245521409598439
Iter. 2: Coupled cluster CCSD energy : -122.7287960038633940
Iter. 3: Coupled cluster CCSD energy : -122.7286521922822828
Iter. 4: Coupled cluster CCSD energy : -122.7286474013671835
Iter. 5: Coupled cluster CCSD energy : -122.7286477705822278
Iter. 6: Coupled cluster CCSD energy : -122.7286449543870077
Iter. 7: Coupled cluster CCSD energy : -122.7286450515407239
Iter. 8: Coupled cluster CCSD energy : -122.7286450825436930
Iter. 9: Coupled cluster CCSD energy : -122.7286450813871568
CCSD energy converged to within 0.10D-07 is -122.728645081387
Final 2-norm of the CC vector function: 6.21554297D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.4811756446
Total RSTAR energy: -122.7166138616
Total CCSD energy: -122.7286450814
+--------------------------------------------+
! 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: 3902
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 0.3381171395 9.2006353905
2 0.5353406630 14.5673604636
3 0.7259904211 19.7552042804
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.390527941903514
@@ 1 2 -122.193304418407124
@@ 1 3 -122.002654660319706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3005 %
Double Excitation Contribution : 3.6995 %
||T1||/||T2|| : 5.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.980020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.062232 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.126710 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.060850 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.049252 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.049252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7278 %
Double Excitation Contribution : 3.2722 %
||T1||/||T2|| : 5.4369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.978465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.097642 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.069952 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.053764 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.069952 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.053764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196701
Printed all double excitations greater than 0.036179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0345 %
Double Excitation Contribution : 93.9655 %
||T1||/||T2|| : 0.2534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.108194 |
| 1 1 | 4 5 | 48 | | 0.141324 |
| 2 2 | 1 1 | 56 | | -0.114257 |
| 3 3 | 1 1 | 61 | | -0.114321 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.555019 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.376348 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.555328 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.376563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.049131
Printed all double excitations greater than 0.193872
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.3148672077 8.5679725635
2 0.4354218348 11.8484308408
3 0.7752780922 21.0963900371
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.413777873699033
@@ 1 2 -122.293223246564509
@@ 1 3 -121.953366989163911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2655 %
Double Excitation Contribution (+/-): 0.0886 % / 0.6460 %
||T1||/||T2|| : 11.6250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990834 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048995 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033310 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.024697 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.024697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6384 %
Double Excitation Contribution (+/-): 0.0318 % / 0.3298 %
||T1||/||T2|| : 16.5989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.993012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.022000 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.015027 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.025006 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.025006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199638
Printed all double excitations greater than 0.012027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6714 %
Double Excitation Contribution (+/-): 0.4201 % / 0.9085 %
||T1||/||T2|| : 8.6179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.973008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.030011 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.035187 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.023335 |
| 2 1 2 1 | 4 1 1 4 | 59 34 | (-) 1745 | 0.025194 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.023335 |
| 3 1 3 1 | 4 1 1 4 | 64 34 | (-) 2050 | 0.025194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023053
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.3084221740 8.3925942753
2 0.6303293976 17.1521354172
3 0.7808158015 21.2470787731
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.420222907398454
@@ 2 2 -122.098315683777244
@@ 2 3 -121.947829279842168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3043 %
Double Excitation Contribution : 4.6957 %
||T1||/||T2|| : 4.5051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.974900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.075573 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.149545 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.078879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.195248
Printed all double excitations greater than 0.043339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8546 %
Double Excitation Contribution : 7.1454 %
||T1||/||T2|| : 3.6049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.958619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.059076 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.179467 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.118800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.192722
Printed all double excitations greater than 0.053462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0603 %
Double Excitation Contribution : 13.9397 %
||T1||/||T2|| : 2.4847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.905490 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.279780 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.135842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.185537
Printed all double excitations greater than 0.074672
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.2406644497 6.5488128072
2 0.5477873922 14.9060531956
3 0.7633930549 20.7729817195
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.487980631659141
@@ 2 2 -122.180857689148709
@@ 2 3 -121.965252026509305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5092 %
Double Excitation Contribution (+/-): 0.0444 % / 0.4463 %
||T1||/||T2|| : 14.2394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.970775 |
| 2 1 | 2 5 | 22 | | -0.223917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.018057 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.040984 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022521 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.015927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.014011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4675 %
Double Excitation Contribution (+/-): 0.0615 % / 0.4710 %
||T1||/||T2|| : 13.6677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.216112 |
| 2 1 | 2 5 | 22 | | 0.972768 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.018755 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.032486 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.024439 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.019920 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.2217 %
Double Excitation Contribution (+/-): 0.3652 % / 25.4132 %
||T1||/||T2|| : 1.6968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.816668 |
| 2 1 | 2 4 | 17 | | -0.182016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.454737 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.169496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.172304
Printed all double excitations greater than 0.101545
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.3084221740 8.3925942753
2 0.6303293976 17.1521354172
3 0.7808158015 21.2470787731
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.420222907398454
@@ 3 2 -122.098315683777244
@@ 3 3 -121.947829279842168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3043 %
Double Excitation Contribution : 4.6957 %
||T1||/||T2|| : 4.5051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.974900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.075573 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.149545 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.078879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.195248
Printed all double excitations greater than 0.043339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8546 %
Double Excitation Contribution : 7.1454 %
||T1||/||T2|| : 3.6049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.958619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.059076 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.179467 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.118800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.192722
Printed all double excitations greater than 0.053462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0603 %
Double Excitation Contribution : 13.9397 %
||T1||/||T2|| : 2.4847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.905490 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.279780 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.135842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.185537
Printed all double excitations greater than 0.074672
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.2406644497 6.5488128072
2 0.5477873922 14.9060531956
3 0.7633930549 20.7729817195
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.487980631659141
@@ 3 2 -122.180857689148709
@@ 3 3 -121.965252026509305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5092 %
Double Excitation Contribution (+/-): 0.0444 % / 0.4463 %
||T1||/||T2|| : 14.2394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.970775 |
| 3 1 | 2 5 | 22 | | -0.223917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.018057 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.040984 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022521 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.015927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.014011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4675 %
Double Excitation Contribution (+/-): 0.0615 % / 0.4710 %
||T1||/||T2|| : 13.6677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.216112 |
| 3 1 | 2 5 | 22 | | 0.972768 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.018755 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.032486 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.024439 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.019920 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.016697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.2217 %
Double Excitation Contribution (+/-): 0.3652 % / 25.4132 %
||T1||/||T2|| : 1.6968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.816668 |
| 3 1 | 2 4 | 17 | | -0.182016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.454737 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.169496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.172304
Printed all double excitations greater than 0.101545
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.6789882547 18.4762102733
2 0.8783240571 23.9004133799
3 0.8877996583 24.1582576029
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.049656826666691
@@ 4 2 -121.850321024239094
@@ 4 3 -121.840845423109187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2787 %
Double Excitation Contribution : 88.7213 %
||T1||/||T2|| : 0.3565
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 | 16 | | 0.093075 |
| 3 2 | 1 1 | 11 | | 0.093075 |
| 4 1 | 1 5 | 9 | | -0.306979 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.830920 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.305336 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.305336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.067168
Printed all double excitations greater than 0.188384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.5798 %
Double Excitation Contribution : 62.4202 %
||T1||/||T2|| : 0.7759
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 | 16 | | 0.429465 |
| 3 2 | 1 1 | 11 | | -0.429465 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.549315 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.549315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.122605
Printed all double excitations greater than 0.158013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6106 %
Double Excitation Contribution : 21.3894 %
||T1||/||T2|| : 1.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.850769 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.342866 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.111131 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.111131 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.193182 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | 0.108932 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | -0.100522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.177325
Printed all double excitations greater than 0.092497
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.6704591989 18.2441228597
2 0.8242056642 22.4277769967
3 0.8779242721 23.8895346760
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.058185882438877
@@ 4 2 -121.904439417182985
@@ 4 3 -121.850720809265482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5998 %
Double Excitation Contribution (+/-): 0.2607 % / 92.1395 %
||T1||/||T2|| : 0.2868
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 | 16 | | -0.190069 |
| 3 2 | 1 1 | 11 | | 0.190070 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.864991 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.285301 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.285301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.055135
Printed all double excitations greater than 0.192250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5053 %
Double Excitation Contribution (+/-): 0.0753 % / 0.4194 %
||T1||/||T2|| : 14.1826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.954502 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.024685 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.027397 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.024234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8792 %
Double Excitation Contribution (+/-): 0.3143 % / 14.8065 %
||T1||/||T2|| : 2.3693
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 | 16 | | 0.614722 |
| 3 2 | 1 1 | 11 | | 0.614722 |
| 4 1 | 1 5 | 9 | | -0.254464 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.262251 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.262251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.184260
Printed all double excitations greater than 0.077771
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -122.7286450813871568
Iter. 1: Coupled cluster CC3 energy : -122.7322423360613470
Iter. 2: Coupled cluster CC3 energy : -122.7322658371209059
Iter. 3: Coupled cluster CC3 energy : -122.7323979083424916
Iter. 4: Coupled cluster CC3 energy : -122.7324068005465989
Iter. 5: Coupled cluster CC3 energy : -122.7324046732012164
Iter. 6: Coupled cluster CC3 energy : -122.7324044300517727
Iter. 7: Coupled cluster CC3 energy : -122.7324044554676306
Iter. 8: Coupled cluster CC3 energy : -122.7324044495888700
CC3 energy converged to within 0.10D-07 is -122.732404449589
Final 2-norm of the CC vector function: 5.85434510D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.4811756446
Total RSTAR energy: -122.7286450814
Total CC3 energy: -122.7324044496
+--------------------------------------------+
! 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: 3902
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= 0.725990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3373625138 9.1801009811
2 0.5338744185 14.5274619221
3 0.6452098744 17.5570537882
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.395041935788669
@@ 1 2 -122.198530031074995
@@ 1 3 -122.087194575195696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8062 %
Double Excitation Contribution : 4.1938 %
||T1||/||T2|| : 4.7796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.977524 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.070892 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.133385 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062186 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.053419 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.053419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195761
Printed all double excitations greater than 0.040958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2840 %
Double Excitation Contribution : 3.7160 %
||T1||/||T2|| : 5.0903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.976449 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.098755 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.080347 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.055874 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.080346 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.055874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196249
Printed all double excitations greater than 0.038554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9031 %
Double Excitation Contribution : 87.0969 %
||T1||/||T2|| : 0.3849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 47 | | 0.327393 |
| 2 2 | 1 1 | 56 | | -0.100749 |
| 3 3 | 1 1 | 61 | | 0.100754 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.535780 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.374931 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.535773 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.374930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.071842
Printed all double excitations greater than 0.186651
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= 0.645210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337416 9.181566
2 0.533929 14.528945
3 0.646029 17.579354
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= 0.646029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337416 9.181556
2 0.533929 14.528936
3 0.646022 17.579166
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.086381976199618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8193 %
Double Excitation Contribution : 4.1807 %
||T1||/||T2|| : 4.7874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.977591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.070634 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.133206 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062175 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.053321 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.053321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195775
Printed all double excitations greater than 0.040894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2961 %
Double Excitation Contribution : 3.7039 %
||T1||/||T2|| : 5.0988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.976510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.098712 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.080099 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.055829 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.080099 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.055829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196261
Printed all double excitations greater than 0.038491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9887 %
Double Excitation Contribution : 87.0113 %
||T1||/||T2|| : 0.3864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 47 | | 0.328546 |
| 2 2 | 1 1 | 56 | | -0.100987 |
| 3 3 | 1 1 | 61 | | 0.100986 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.535143 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.375305 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.535141 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.375304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.072080
Printed all double excitations greater than 0.186560
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= 0.533929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337486 9.183466
2 0.534000 14.530883
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.198404303514067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8363 %
Double Excitation Contribution : 4.1637 %
||T1||/||T2|| : 4.7976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.977678 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.070301 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.132973 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062150 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.053198 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.053198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195792
Printed all double excitations greater than 0.040810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3148 %
Double Excitation Contribution : 3.6852 %
||T1||/||T2|| : 5.1123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.976601 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.098738 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.079560 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.055776 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.079560 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.055776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196280
Printed all double excitations greater than 0.038394
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337599 9.186532
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337599 9.186531
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 -122.394805638380717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8632 %
Double Excitation Contribution : 4.1368 %
||T1||/||T2|| : 4.8139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.977815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.069778 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.132599 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062107 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.053001 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.053001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195820
Printed all double excitations greater than 0.040678
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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= 0.775278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3142969480 8.5524550070
2 0.4361049994 11.8670206945
3 0.7794367738 21.2095535186
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.418107501627162
@@ 1 2 -122.296299450190162
@@ 1 3 -121.952967675810854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1829 %
Double Excitation Contribution (+/-): 0.0989 % / 0.7182 %
||T1||/||T2|| : 11.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.051407 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034141 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026716 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5974 %
Double Excitation Contribution (+/-): 0.0358 % / 0.3668 %
||T1||/||T2|| : 15.7290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.992856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.023809 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.015260 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.026332 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.012784 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.026332 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.012784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199597
Printed all double excitations greater than 0.012690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2137 %
Double Excitation Contribution (+/-): 0.5793 % / 1.2070 %
||T1||/||T2|| : 7.4149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.969839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.039024 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.044917 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.028868 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.028868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198206
Printed all double excitations greater than 0.026731
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= 0.779437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314296 8.552425
2 0.436105 11.867031
3 0.779451 21.209952
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -121.952953035819036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1829 %
Double Excitation Contribution (+/-): 0.0989 % / 0.7182 %
||T1||/||T2|| : 11.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.051407 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034141 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026716 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5974 %
Double Excitation Contribution (+/-): 0.0358 % / 0.3668 %
||T1||/||T2|| : 15.7290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.992856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.023809 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.015260 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.026332 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.012784 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.026332 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.012784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199597
Printed all double excitations greater than 0.012690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2137 %
Double Excitation Contribution (+/-): 0.5793 % / 1.2070 %
||T1||/||T2|| : 7.4149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.969839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.039024 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.044917 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.028868 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.028868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198206
Printed all double excitations greater than 0.026731
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= 0.436105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314498 8.557928
2 0.436119 11.867390
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.296285882798585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1904 %
Double Excitation Contribution (+/-): 0.0980 % / 0.7116 %
||T1||/||T2|| : 11.0686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.051165 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034079 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026546 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6007 %
Double Excitation Contribution (+/-): 0.0354 % / 0.3639 %
||T1||/||T2|| : 15.7938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.992869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.023637 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.015244 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.026257 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.012706 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.026257 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.012706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199600
Printed all double excitations greater than 0.012638
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314561 8.559640
Converged root to diff. -0.000063 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.417843459485766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1925 %
Double Excitation Contribution (+/-): 0.0977 % / 0.7097 %
||T1||/||T2|| : 11.0835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990338 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.051093 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034062 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026500 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.017972
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.780816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3077309565 8.3737852917
2 0.6276857953 17.0801993399
3 0.7450896789 20.2749215233
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.424673493048729
@@ 2 2 -122.104718654258761
@@ 2 3 -121.987314770692620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8474 %
Double Excitation Contribution : 5.1526 %
||T1||/||T2|| : 4.2904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.972573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.084962 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.155259 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.079945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.194779
Printed all double excitations greater than 0.045399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5542 %
Double Excitation Contribution : 8.4458 %
||T1||/||T2|| : 3.2925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.952000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.082322 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.197596 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.191368
Printed all double excitations greater than 0.058123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4957 %
Double Excitation Contribution : 96.5043 %
||T1||/||T2|| : 0.1903
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 | 26 | | -0.125258 |
| 2 1 | 1 4 | 16 | | 0.097227 |
| 2 1 | 1 5 | 21 | | 0.055367 |
| 2 1 | 2 5 | 22 | | 0.039896 |
| 2 1 | 4 5 | 24 | | 0.061276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.876072 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.400865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.037394
Printed all double excitations greater than 0.196473
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= 0.745090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307750 8.374316
2 0.627731 17.081418
3 0.745641 20.289924
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= 0.745641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307750 8.374308
2 0.627730 17.081401
3 0.745633 20.289697
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -121.986771795456491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8526 %
Double Excitation Contribution : 5.1474 %
||T1||/||T2|| : 4.2927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.972600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.084834 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.155200 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.079936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.194785
Printed all double excitations greater than 0.045376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5668 %
Double Excitation Contribution : 8.4332 %
||T1||/||T2|| : 3.2951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.952063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.081900 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.197495 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.191381
Printed all double excitations greater than 0.058080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5303 %
Double Excitation Contribution : 96.4697 %
||T1||/||T2|| : 0.1913
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 | 26 | | -0.125639 |
| 2 1 | 1 4 | 16 | | 0.098608 |
| 2 1 | 1 5 | 21 | | 0.055363 |
| 2 1 | 2 5 | 22 | | 0.039389 |
| 2 1 | 4 5 | 24 | | 0.061296 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.875653 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.401257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.037578
Printed all double excitations greater than 0.196438
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= 0.627730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307811 8.375958
2 0.627868 17.085163
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= 0.627868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307811 8.375957
2 0.627868 17.085159
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -122.104536406453718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8703 %
Double Excitation Contribution : 5.1297 %
||T1||/||T2|| : 4.3005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.972691 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.084436 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.154990 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.079910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.194803
Printed all double excitations greater than 0.045298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6254 %
Double Excitation Contribution : 8.3746 %
||T1||/||T2|| : 3.3077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.952364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.080700 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.196745 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.191442
Printed all double excitations greater than 0.057878
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307960 8.380009
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307960 8.380007
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 -122.424444834931862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9103 %
Double Excitation Contribution : 5.0897 %
||T1||/||T2|| : 4.3183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.972898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.083525 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.154526 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.079855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.194844
Printed all double excitations greater than 0.045121
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.763393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2407367387 6.5507798900
2 0.5466941753 14.8763052507
3 0.7204622460 19.6047749834
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.491667710896081
@@ 2 2 -122.185710274244215
@@ 2 3 -122.011942203636252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4644 %
Double Excitation Contribution (+/-): 0.0486 % / 0.4871 %
||T1||/||T2|| : 13.6269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.970436 |
| 2 1 | 2 5 | 22 | | -0.224369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020293 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042315 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022950 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3960 %
Double Excitation Contribution (+/-): 0.0712 % / 0.5328 %
||T1||/||T2|| : 12.8283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.218040 |
| 2 1 | 2 5 | 22 | | 0.972007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019973 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.035745 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025051 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.020458 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1773 %
Double Excitation Contribution (+/-): 0.2562 % / 88.5665 %
||T1||/||T2|| : 0.3547
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 | 26 | | 0.220469 |
| 2 1 | 1 4 | 16 | | 0.228079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.876136 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.300067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.066865
Printed all double excitations greater than 0.188492
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= 0.720462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240744 6.550981
2 0.546714 14.876849
3 0.721143 19.623294
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= 0.721143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240744 6.550978
2 0.546714 14.876841
3 0.721133 19.623033
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.011271218207810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4645 %
Double Excitation Contribution (+/-): 0.0486 % / 0.4869 %
||T1||/||T2|| : 13.6287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.970440 |
| 2 1 | 2 5 | 22 | | -0.224356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020262 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042313 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022949 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3962 %
Double Excitation Contribution (+/-): 0.0712 % / 0.5326 %
||T1||/||T2|| : 12.8308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.217988 |
| 2 1 | 2 5 | 22 | | 0.972020 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019971 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.035720 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025052 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.020454 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3428 %
Double Excitation Contribution (+/-): 0.2561 % / 88.4012 %
||T1||/||T2|| : 0.3577
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 | 26 | | 0.221109 |
| 2 1 | 1 4 | 16 | | 0.230904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.875097 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.300344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.067358
Printed all double excitations greater than 0.188316
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= 0.546714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240806 6.552672
2 0.546831 14.880018
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= 0.546831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240806 6.552671
2 0.546831 14.880016
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -122.185573888525653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4668 %
Double Excitation Contribution (+/-): 0.0483 % / 0.4849 %
||T1||/||T2|| : 13.6583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.970457 |
| 2 1 | 2 5 | 22 | | -0.224337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020175 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042237 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022943 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199466
Printed all double excitations greater than 0.014604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4000 %
Double Excitation Contribution (+/-): 0.0705 % / 0.5295 %
||T1||/||T2|| : 12.8712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.217869 |
| 2 1 | 2 5 | 22 | | 0.972065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019891 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.035610 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025018 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.020440 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015492
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240897 6.555149
Converged root to diff. -0.000091 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.491507142288370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4702 %
Double Excitation Contribution (+/-): 0.0480 % / 0.4818 %
||T1||/||T2|| : 13.7021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.970489 |
| 2 1 | 2 5 | 22 | | -0.224279 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020012 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042126 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022930 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014558
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.780816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3077309565 8.3737852917
2 0.6276857953 17.0801993399
3 0.7450896789 20.2749215233
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.424673493048729
@@ 3 2 -122.104718654258761
@@ 3 3 -121.987314770692635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8474 %
Double Excitation Contribution : 5.1526 %
||T1||/||T2|| : 4.2904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.972573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.084962 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.155259 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.079945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.194779
Printed all double excitations greater than 0.045399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5542 %
Double Excitation Contribution : 8.4458 %
||T1||/||T2|| : 3.2925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.952000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.082322 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.197596 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.191368
Printed all double excitations greater than 0.058123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4957 %
Double Excitation Contribution : 96.5043 %
||T1||/||T2|| : 0.1903
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 | 28 | | -0.125258 |
| 3 1 | 1 4 | 16 | | 0.097227 |
| 3 1 | 1 5 | 21 | | 0.055367 |
| 3 1 | 2 5 | 22 | | 0.039896 |
| 3 1 | 4 5 | 24 | | 0.061276 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.876072 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.400865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.037394
Printed all double excitations greater than 0.196473
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= 0.745090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307750 8.374316
2 0.627731 17.081418
3 0.745641 20.289924
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= 0.745641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307750 8.374308
2 0.627730 17.081401
3 0.745633 20.289697
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -121.986771795456491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8526 %
Double Excitation Contribution : 5.1474 %
||T1||/||T2|| : 4.2927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.972600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.084834 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.155200 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.079936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.194785
Printed all double excitations greater than 0.045376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5668 %
Double Excitation Contribution : 8.4332 %
||T1||/||T2|| : 3.2951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.952063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.081900 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.197495 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.191381
Printed all double excitations greater than 0.058080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5303 %
Double Excitation Contribution : 96.4697 %
||T1||/||T2|| : 0.1913
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 | 28 | | -0.125639 |
| 3 1 | 1 4 | 16 | | 0.098608 |
| 3 1 | 1 5 | 21 | | 0.055363 |
| 3 1 | 2 5 | 22 | | 0.039389 |
| 3 1 | 4 5 | 24 | | 0.061296 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.875653 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.401257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.037578
Printed all double excitations greater than 0.196438
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= 0.627730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307811 8.375958
2 0.627868 17.085163
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= 0.627868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307811 8.375957
2 0.627868 17.085159
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -122.104536406453704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8703 %
Double Excitation Contribution : 5.1297 %
||T1||/||T2|| : 4.3005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.972691 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.084436 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.154990 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.079910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.194803
Printed all double excitations greater than 0.045298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6254 %
Double Excitation Contribution : 8.3746 %
||T1||/||T2|| : 3.3077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.952364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.080700 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.196745 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.191442
Printed all double excitations greater than 0.057878
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307960 8.380009
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307960 8.380007
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 -122.424444834931862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9103 %
Double Excitation Contribution : 5.0897 %
||T1||/||T2|| : 4.3183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.972898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.083525 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.154526 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.079855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.194844
Printed all double excitations greater than 0.045121
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.763393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2407367387 6.5507798900
2 0.5466941753 14.8763052507
3 0.7204622460 19.6047749834
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.491667710896081
@@ 3 2 -122.185710274244201
@@ 3 3 -122.011942203636252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4644 %
Double Excitation Contribution (+/-): 0.0486 % / 0.4871 %
||T1||/||T2|| : 13.6269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.970436 |
| 3 1 | 2 5 | 22 | | -0.224369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020293 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042315 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022950 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3960 %
Double Excitation Contribution (+/-): 0.0712 % / 0.5328 %
||T1||/||T2|| : 12.8283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.218040 |
| 3 1 | 2 5 | 22 | | 0.972007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019973 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.035745 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025051 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.020458 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.018316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1773 %
Double Excitation Contribution (+/-): 0.2562 % / 88.5665 %
||T1||/||T2|| : 0.3547
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 | 28 | | 0.220469 |
| 3 1 | 1 4 | 16 | | 0.228079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.876136 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.300067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.066865
Printed all double excitations greater than 0.188492
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= 0.720462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240744 6.550981
2 0.546714 14.876849
3 0.721143 19.623294
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= 0.721143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240744 6.550978
2 0.546714 14.876841
3 0.721133 19.623033
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.011271218207824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4645 %
Double Excitation Contribution (+/-): 0.0486 % / 0.4869 %
||T1||/||T2|| : 13.6287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.970440 |
| 3 1 | 2 5 | 22 | | -0.224356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020262 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042313 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022949 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3962 %
Double Excitation Contribution (+/-): 0.0712 % / 0.5326 %
||T1||/||T2|| : 12.8308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.217988 |
| 3 1 | 2 5 | 22 | | 0.972020 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019971 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.035720 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025052 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.020454 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.018315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3428 %
Double Excitation Contribution (+/-): 0.2561 % / 88.4012 %
||T1||/||T2|| : 0.3577
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 | 28 | | 0.221109 |
| 3 1 | 1 4 | 16 | | 0.230904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.875097 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.300344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.067358
Printed all double excitations greater than 0.188316
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= 0.546714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240806 6.552672
2 0.546831 14.880018
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= 0.546831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240806 6.552671
2 0.546831 14.880016
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -122.185573888525653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4668 %
Double Excitation Contribution (+/-): 0.0483 % / 0.4849 %
||T1||/||T2|| : 13.6583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.970457 |
| 3 1 | 2 5 | 22 | | -0.224337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020175 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042237 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022943 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199466
Printed all double excitations greater than 0.014604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4000 %
Double Excitation Contribution (+/-): 0.0705 % / 0.5295 %
||T1||/||T2|| : 12.8712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.217869 |
| 3 1 | 2 5 | 22 | | 0.972065 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019891 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.035610 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025018 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.020440 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.018220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015492
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240897 6.555149
Converged root to diff. -0.000091 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.491507142288370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4702 %
Double Excitation Contribution (+/-): 0.0480 % / 0.4818 %
||T1||/||T2|| : 13.7021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.970489 |
| 3 1 | 2 5 | 22 | | -0.224279 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020012 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042126 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022930 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014558
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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= 0.887800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6434210396 17.5083771169
2 0.8595067022 23.3883671041
3 0.8788572460 23.9149221867
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.088983410003323
@@ 4 2 -121.872897747407578
@@ 4 3 -121.853547203584128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0573 %
Double Excitation Contribution : 91.9427 %
||T1||/||T2|| : 0.2960
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 | 16 | | 0.079801 |
| 3 2 | 1 1 | 11 | | 0.079801 |
| 4 1 | 1 5 | 9 | | -0.258585 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.855082 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.297723 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.297723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.056771
Printed all double excitations greater than 0.191774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2856 %
Double Excitation Contribution : 83.7144 %
||T1||/||T2|| : 0.4411
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 | 16 | | 0.284088 |
| 3 2 | 1 1 | 11 | | -0.284088 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.640792 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.640792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.080711
Printed all double excitations greater than 0.182991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.3658 %
Double Excitation Contribution : 31.6342 %
||T1||/||T2|| : 1.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.823384 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.383080 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.202797 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.202797 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.227073 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | 0.116811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.165367
Printed all double excitations greater than 0.112489
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= 0.878857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643526 17.511225
2 0.859559 23.389803
3 0.878892 23.915869
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -121.853512417523604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0648 %
Double Excitation Contribution : 91.9352 %
||T1||/||T2|| : 0.2962
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 | 16 | | 0.079813 |
| 3 2 | 1 1 | 11 | | 0.079813 |
| 4 1 | 1 5 | 9 | | -0.258723 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.855008 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.297768 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.297768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.056797
Printed all double excitations greater than 0.191766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2900 %
Double Excitation Contribution : 83.7100 %
||T1||/||T2|| : 0.4411
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 | 16 | | 0.284128 |
| 3 2 | 1 1 | 11 | | -0.284128 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.640778 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.640778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.080722
Printed all double excitations greater than 0.182986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.3602 %
Double Excitation Contribution : 31.6398 %
||T1||/||T2|| : 1.4699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.823349 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.383199 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.202751 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.202751 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.227073 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | 0.116813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.165360
Printed all double excitations greater than 0.112499
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= 0.859559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643749 17.517300
2 0.859672 23.392853
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= 0.859672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643748 17.517265
2 0.859671 23.392836
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -121.872733502512162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0783 %
Double Excitation Contribution : 91.9217 %
||T1||/||T2|| : 0.2964
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 | 16 | | 0.079874 |
| 3 2 | 1 1 | 11 | | 0.079874 |
| 4 1 | 1 5 | 9 | | -0.258946 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.854851 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.297888 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.297888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.056845
Printed all double excitations greater than 0.191752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3800 %
Double Excitation Contribution : 83.6200 %
||T1||/||T2|| : 0.4426
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 | 16 | | 0.284905 |
| 3 2 | 1 1 | 11 | | -0.284905 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.640419 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.640419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.080944
Printed all double excitations greater than 0.182888
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.643748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646042 17.579705
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646020 17.579094
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.086384627944128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2521 %
Double Excitation Contribution : 91.7479 %
||T1||/||T2|| : 0.2999
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 | 16 | | 0.080491 |
| 3 2 | 1 1 | 11 | | 0.080491 |
| 4 1 | 1 5 | 9 | | -0.261879 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.853010 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.299124 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.299124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.057453
Printed all double excitations greater than 0.191570
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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= 0.877924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6315365323 17.1849832227
2 0.8236463337 22.4125568404
3 0.8650648513 23.5396120365
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.100867917300633
@@ 4 2 -121.908758115853004
@@ 4 3 -121.867339598242822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4216 %
Double Excitation Contribution (+/-): 0.3043 % / 94.2741 %
||T1||/||T2|| : 0.2394
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 | 16 | | -0.160412 |
| 3 2 | 1 1 | 11 | | 0.160412 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.881374 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.278206 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.278206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.046569
Printed all double excitations greater than 0.194503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4327 %
Double Excitation Contribution (+/-): 0.0898 % / 0.4775 %
||T1||/||T2|| : 13.2391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.958532 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.026719 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.028314 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.024613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.7744 %
Double Excitation Contribution (+/-): 0.4070 % / 36.8186 %
||T1||/||T2|| : 1.2986
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 | 16 | | 0.537125 |
| 3 2 | 1 1 | 11 | | 0.537125 |
| 4 1 | 1 5 | 9 | | -0.190190 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.421688 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.421688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.158461
Printed all double excitations greater than 0.122026
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= 0.865065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631698 17.189365
2 0.823650 22.412656
3 0.865123 23.541206
Converged root to diff. -0.000059 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -121.867281033918033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4257 %
Double Excitation Contribution (+/-): 0.3041 % / 94.2702 %
||T1||/||T2|| : 0.2395
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 | 16 | | -0.160475 |
| 3 2 | 1 1 | 11 | | 0.160475 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.881302 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.278291 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.278291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.046586
Printed all double excitations greater than 0.194499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4328 %
Double Excitation Contribution (+/-): 0.0898 % / 0.4775 %
||T1||/||T2|| : 13.2398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.958514 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.026718 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.028311 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.024613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.8577 %
Double Excitation Contribution (+/-): 0.4065 % / 36.7358 %
||T1||/||T2|| : 1.3009
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 | 16 | | 0.537453 |
| 3 2 | 1 1 | 11 | | 0.537453 |
| 4 1 | 1 5 | 9 | | -0.190410 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.421201 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.421201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.158566
Printed all double excitations greater than 0.121889
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= 0.823650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632214 17.203405
2 0.823671 22.413221
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -121.908733696658913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4447 %
Double Excitation Contribution (+/-): 0.3035 % / 94.2518 %
||T1||/||T2|| : 0.2400
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 | 16 | | -0.160756 |
| 3 2 | 1 1 | 11 | | 0.160756 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.881022 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.278583 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.278583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.046668
Printed all double excitations greater than 0.194479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4335 %
Double Excitation Contribution (+/-): 0.0896 % / 0.4769 %
||T1||/||T2|| : 13.2486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.958505 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.026700 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.028305 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.024611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015053
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.632214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634401 17.262932
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.634401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634379 17.262329
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.098025527272299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5267 %
Double Excitation Contribution (+/-): 0.3009 % / 94.1724 %
||T1||/||T2|| : 0.2419
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 | 16 | | -0.161957 |
| 3 2 | 1 1 | 11 | | 0.161957 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.879896 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.279704 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.279704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.047018
Printed all double excitations greater than 0.194395
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -122.4811756446
Total MP2 energy: -122.7153980487
Total CC2 energy: -122.7166138616
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3395803 | 9.24045 | 74529.270 | 97.93 |
| ^1A1 | 2 | 0.5402766 | 14.70167 | 118577.006 | 98.68 |
| ^1A1 | 3 | 0.7987172 | 21.73420 | 175298.162 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3141083 | 8.54732 | 68938.810 | 99.58 |
| ^3A1 | 2 | 0.4315222 | 11.74232 | 94708.175 | 99.84 |
| ^3A1 | 3 | 0.7698310 | 20.94817 | 168958.382 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3122478 | 8.49670 | 68530.481 | 97.67 |
| ^1B1 | 2 | 0.6381251 | 17.36427 | 140052.268 | 98.03 |
| ^1B1 | 3 | 0.7732757 | 21.04190 | 169714.399 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2378632 | 6.47259 | 52204.941 | 99.74 |
| ^3B1 | 2 | 0.5456203 | 14.84708 | 119749.811 | 99.77 |
| ^3B1 | 3 | 0.7636688 | 20.78049 | 167605.932 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3122478 | 8.49670 | 68530.481 | 97.67 |
| ^1B2 | 2 | 0.6381251 | 17.36427 | 140052.268 | 98.03 |
| ^1B2 | 3 | 0.7732757 | 21.04190 | 169714.399 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2378632 | 6.47259 | 52204.941 | 99.74 |
| ^3B2 | 2 | 0.5456203 | 14.84708 | 119749.811 | 99.77 |
| ^3B2 | 3 | 0.7636688 | 20.78049 | 167605.932 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8720436 | 23.72951 | 191391.439 | 91.08 |
| ^1A2 | 2 | 0.9033382 | 24.58108 | 198259.809 | 96.30 |
| ^1A2 | 3 | 0.9037698 | 24.59283 | 198354.544 | 96.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8222281 | 22.37396 | 180458.209 | 99.76 |
| ^3A2 | 2 | 0.8947579 | 24.34760 | 196376.661 | 98.93 |
| ^3A2 | 3 | 0.9013331 | 24.52652 | 197819.744 | 98.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.3770335198
2 ^1A1 -122.1763372641
3 ^1A1 -121.9178966610
1 ^3A1 -122.4025055273
2 ^3A1 -122.2850916619
3 ^3A1 -121.9467828205
1 ^1B1 -122.4043660144
2 ^1B1 -122.0784887688
3 ^1B1 -121.9433381539
1 ^3B1 -122.4787506462
2 ^3B1 -122.1709935708
3 ^3B1 -121.9529450396
1 ^1B2 -122.4043660144
2 ^1B2 -122.0784887688
3 ^1B2 -121.9433381539
1 ^3B2 -122.4787506462
2 ^3B2 -122.1709935708
3 ^3B2 -121.9529450396
1 ^1A2 -121.8445702947
2 ^1A2 -121.8132756952
3 ^1A2 -121.8128440527
1 ^3A2 -121.8943857545
2 ^3A2 -121.8218559516
3 ^3A2 -121.8152807786
Total SCF energy: -122.4811756446
Total RSTAR energy: -122.7166138616
Total CCSD energy: -122.7286450814
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3381171 | 9.20064 | 74208.134 | 96.30 |
| ^1A1 | 2 | 0.5353407 | 14.56736 | 117493.694 | 96.73 |
| ^1A1 | 3 | 0.7259904 | 19.75520 | 159336.479 | 6.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3148672 | 8.56797 | 69105.364 | 99.27 |
| ^3A1 | 2 | 0.4354218 | 11.84843 | 95564.046 | 99.64 |
| ^3A1 | 3 | 0.7752781 | 21.09639 | 170153.872 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3084222 | 8.39259 | 67690.842 | 95.30 |
| ^1B1 | 2 | 0.6303294 | 17.15214 | 138341.311 | 92.85 |
| ^1B1 | 3 | 0.7808158 | 21.24708 | 171369.259 | 86.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2406644 | 6.54881 | 52819.741 | 99.51 |
| ^3B1 | 2 | 0.5477874 | 14.90605 | 120225.435 | 99.47 |
| ^3B1 | 3 | 0.7633931 | 20.77298 | 167545.408 | 74.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3084222 | 8.39259 | 67690.842 | 95.30 |
| ^1B2 | 2 | 0.6303294 | 17.15214 | 138341.311 | 92.85 |
| ^1B2 | 3 | 0.7808158 | 21.24708 | 171369.259 | 86.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2406644 | 6.54881 | 52819.741 | 99.51 |
| ^3B2 | 2 | 0.5477874 | 14.90605 | 120225.435 | 99.47 |
| ^3B2 | 3 | 0.7633931 | 20.77298 | 167545.408 | 74.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6789883 | 18.47621 | 149020.696 | 11.28 |
| ^1A2 | 2 | 0.8783241 | 23.90041 | 192769.847 | 37.58 |
| ^1A2 | 3 | 0.8877997 | 24.15826 | 194849.501 | 78.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6704592 | 18.24412 | 147148.784 | 7.60 |
| ^3A2 | 2 | 0.8242057 | 22.42778 | 180892.233 | 99.51 |
| ^3A2 | 3 | 0.8779243 | 23.88953 | 192682.104 | 84.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.3905279419
2 ^1A1 -122.1933044184
3 ^1A1 -122.0026546603
1 ^3A1 -122.4137778737
2 ^3A1 -122.2932232466
3 ^3A1 -121.9533669892
1 ^1B1 -122.4202229074
2 ^1B1 -122.0983156838
3 ^1B1 -121.9478292798
1 ^3B1 -122.4879806317
2 ^3B1 -122.1808576891
3 ^3B1 -121.9652520265
1 ^1B2 -122.4202229074
2 ^1B2 -122.0983156838
3 ^1B2 -121.9478292798
1 ^3B2 -122.4879806317
2 ^3B2 -122.1808576891
3 ^3B2 -121.9652520265
1 ^1A2 -122.0496568267
2 ^1A2 -121.8503210242
3 ^1A2 -121.8408454231
1 ^3A2 -122.0581858824
2 ^3A2 -121.9044394172
3 ^3A2 -121.8507208093
Total SCF energy: -122.4811756446
Total RSTAR energy: -122.7286450814
Total CC3 energy: -122.7324044496
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3375988 | 9.18653 | 74094.374 | 95.86 |
| ^1A1 | 2 | 0.5340001 | 14.53088 | 117199.484 | 96.31 |
| ^1A1 | 3 | 0.6460225 | 17.57917 | 141785.543 | 12.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3145610 | 8.55964 | 69038.157 | 99.19 |
| ^3A1 | 2 | 0.4361186 | 11.86739 | 95716.961 | 99.60 |
| ^3A1 | 3 | 0.7794514 | 21.20995 | 171069.810 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3079596 | 8.38001 | 67589.322 | 94.91 |
| ^1B1 | 2 | 0.6278680 | 17.08516 | 137801.106 | 91.63 |
| ^1B1 | 3 | 0.7456327 | 20.28970 | 163647.450 | 3.53 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2408973 | 6.55515 | 52870.847 | 99.47 |
| ^3B1 | 2 | 0.5468306 | 14.88002 | 120015.435 | 99.40 |
| ^3B1 | 3 | 0.7211332 | 19.62303 | 158270.449 | 11.34 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3079596 | 8.38001 | 67589.322 | 94.91 |
| ^1B2 | 2 | 0.6278680 | 17.08516 | 137801.106 | 91.63 |
| ^1B2 | 3 | 0.7456327 | 20.28970 | 163647.450 | 3.53 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2408973 | 6.55515 | 52870.847 | 99.47 |
| ^3B2 | 2 | 0.5468306 | 14.88002 | 120015.435 | 99.40 |
| ^3B2 | 3 | 0.7211332 | 19.62303 | 158270.449 | 11.34 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6460198 | 17.57909 | 141784.961 | 8.25 |
| ^1A2 | 2 | 0.8596709 | 23.39284 | 188675.962 | 16.38 |
| ^1A2 | 3 | 0.8788920 | 23.91587 | 192894.503 | 68.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6343789 | 17.26233 | 139230.079 | 5.53 |
| ^3A2 | 2 | 0.8236708 | 22.41322 | 180774.833 | 99.43 |
| ^3A2 | 3 | 0.8651234 | 23.54121 | 189872.641 | 62.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.3948056384
2 ^1A1 -122.1984043035
3 ^1A1 -122.0863819762
1 ^3A1 -122.4178434595
2 ^3A1 -122.2962858828
3 ^3A1 -121.9529530358
1 ^1B1 -122.4244448349
2 ^1B1 -122.1045364065
3 ^1B1 -121.9867717955
1 ^3B1 -122.4915071423
2 ^3B1 -122.1855738885
3 ^3B1 -122.0112712182
1 ^1B2 -122.4244448349
2 ^1B2 -122.1045364065
3 ^1B2 -121.9867717955
1 ^3B2 -122.4915071423
2 ^3B2 -122.1855738885
3 ^3B2 -122.0112712182
1 ^1A2 -122.0863846279
2 ^1A2 -121.8727335025
3 ^1A2 -121.8535124175
1 ^3A2 -122.0980255273
2 ^3A2 -121.9087336967
3 ^3A2 -121.8672810339
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1362.566 178.465
Date and time (Linux) : Wed Oct 9 15:31:35 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 43 seconds
Total wall time used in DALTON: 2 minutes 59 seconds
Date and time (Linux) : Wed Oct 9 15:31:35 2019
Host name : nazare076.cluster
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