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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) : Thu Jan 16 09:41:28 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ
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-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.07283455 Isotope 1
1 : 0.00000000 0.00000000 -2.52716545 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.5271654542
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0728345458
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.854362 0.000000 1.000000 0.000000
IC 1.854362 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 272535.31 MHz ( 9.090799 cm-1)
@ Nuclear repulsion energy : 6.538461538462 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
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 -1.28897818 -3.27625552 -10.92841208
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 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: 9 3 3 1
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
-104.884312 -10.686432 -8.072675 -2.466972 -0.691581
-0.291352 -0.222224 -0.140852 -0.019748
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 09:41:29 2020
Host name : nazare094.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 18
@ 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 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 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 18 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 -460.021225436 1.29D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003737
@ MULPOP H 0.13; Cl -0.13;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.094848527 2.58D-01 -7.36D-02 5 2 2 0
Virial theorem: -V/T = 1.999647
@ MULPOP H 0.14; Cl -0.14;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.100034258 7.23D-02 -5.19D-03 5 2 2 0
Virial theorem: -V/T = 2.000644
@ MULPOP H 0.14; Cl -0.14;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.100614881 2.03D-02 -5.81D-04 5 2 2 0
Virial theorem: -V/T = 2.000358
@ MULPOP H 0.16; Cl -0.16;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.100696435 4.48D-03 -8.16D-05 5 2 2 0
Virial theorem: -V/T = 2.000390
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 6 -460.100700182 1.18D-03 -3.75D-06 5 2 2 0
Virial theorem: -V/T = 2.000391
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 7 -460.100700364 2.16D-04 -1.82D-07 5 2 2 0
Virial theorem: -V/T = 2.000394
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 8 -460.100700372 4.17D-05 -8.23D-09 5 2 2 0
Virial theorem: -V/T = 2.000394
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 9 -460.100700372 3.76D-06 -2.42D-10 5 2 2 0
Virial theorem: -V/T = 2.000394
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 10 -460.100700372 5.94D-07 -1.08D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.100700372400 5.94D-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 : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.85465088 -10.57615054 -8.04303295 -1.09902630 -0.60244405
0.10125088 0.30860447 0.37630123 0.53346305 0.66020472
0.87585176 1.42030626 1.46942428 1.75744522 1.99952776
2.23666669 2.27083278 2.35000481 3.06499522 3.51948025
4.15335023 4.58477750 4.80739195 4.91645829 6.15771418
2 B1 -8.04117093 -0.47326727 0.43377132 0.56464918 1.04022518
1.73218041 2.20984553 2.40990335 2.53044277 3.90543900
4.21765515 4.39232030
3 B2 -8.04117093 -0.47326727 0.43377132 0.56464918 1.04022518
1.73218041 2.20984553 2.40990335 2.53044277 3.90543900
4.21765515 4.39232030
4 A2 0.66020472 2.23666669 2.35000481 3.51948025
E(LUMO) : 0.10125088 au (symmetry 1)
- E(HOMO) : -0.47326727 au (symmetry 3)
------------------------------------------
gap : 0.57451814 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.113 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.100700372400
@ Nuclear repulsion: 6.538461538462
@ Electronic energy: -466.639161910862
@ Final gradient norm: 0.000000593774
Date and time (Linux) : Thu Jan 16 09:41:29 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0010 -0.0015 0.3004 0.6145 -0.4840 0.0251
2 H :s -0.0000 0.0004 0.0017 -0.0661 -0.0253 0.2293 -1.6232
3 H :s -0.0000 -0.0001 0.0005 -0.0989 -0.1419 -1.5216 1.0962
4 H :pz -0.0000 -0.0001 -0.0001 0.0094 0.0108 0.0160 -0.0107
5 H :pz -0.0000 0.0000 0.0007 0.0169 0.0311 -0.0351 0.0638
6 H :dxx 0.0000 -0.0000 -0.0000 0.0005 -0.0017 -0.0128 0.0686
7 H :dyy 0.0000 -0.0000 -0.0000 0.0005 -0.0017 -0.0128 0.0686
8 H :dzz -0.0000 0.0000 0.0002 0.0030 0.0021 -0.0197 0.0674
9 Cl :s 1.0000 0.0007 0.0001 -0.0014 0.0009 -0.0141 -0.0025
10 Cl :s -0.0001 -0.9948 0.0039 -0.0153 -0.0009 -0.0831 0.0013
11 Cl :s -0.0004 0.0112 -0.0030 0.9103 -0.2598 0.1011 0.0447
12 Cl :s 0.0000 -0.0048 -0.0008 0.0043 0.0065 -0.1303 -0.1998
13 Cl :s 0.0002 0.0026 0.0008 -0.0128 -0.1516 1.4917 0.7184
14 Cl :pz -0.0000 0.0044 1.0066 0.0097 0.0275 0.1521 0.1756
15 Cl :pz 0.0001 0.0023 0.0250 -0.0486 -0.6883 0.0757 0.4284
16 Cl :pz 0.0000 -0.0002 -0.0088 -0.0061 -0.0243 -0.2219 -0.2592
17 Cl :pz -0.0000 -0.0013 -0.0112 0.0104 0.0478 -0.9495 -0.7427
20 Cl :dzz 0.0001 -0.0016 0.0001 0.0098 0.0235 -0.0352 -0.0897
21 Cl :dxx 0.0000 -0.0021 0.0002 0.0017 -0.0003 -0.1114 -0.0939
22 Cl :dyy 0.0000 -0.0021 0.0002 0.0017 -0.0003 -0.1114 -0.0939
23 Cl :dzz 0.0000 -0.0018 -0.0002 0.0079 0.0306 -0.1162 -0.2579
24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0009 0.0013 -0.0249 -0.0340
25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0009 0.0013 -0.0249 -0.0340
26 Cl :fzzz -0.0000 -0.0002 -0.0017 -0.0024 -0.0059 -0.0294 -0.0234
Orbital 8 9 10 11 12 13 14
1 H :s 0.0745 -0.4247 0.0000 -0.5363 -1.8220 0.2210 -4.7178
2 H :s -0.2543 0.0357 -0.0000 1.5907 -0.7702 -0.4822 5.5072
3 H :s 0.6045 2.3880 -0.0000 -0.0945 -0.6460 0.6973 1.7640
4 H :pz 0.0056 -0.0200 -0.0000 0.0302 0.1044 -0.0168 -0.1265
5 H :pz -0.1054 0.3623 -0.0000 -0.5498 -2.5098 0.1182 0.8327
6 H :dxx 0.0061 -0.0033 -0.0049 -0.0645 -0.0746 0.0162 -0.3152
7 H :dyy 0.0061 -0.0033 0.0049 -0.0645 -0.0746 0.0162 -0.3152
8 H :dzz 0.0105 0.0396 -0.0000 -0.0484 -0.1829 0.0008 -0.3206
9 Cl :s 0.0212 0.0532 0.0000 0.0101 -0.0228 -0.2039 -0.0263
10 Cl :s 0.0559 0.3093 0.0000 0.0355 -0.1672 -1.7452 -0.2151
11 Cl :s 0.3500 0.8162 0.0000 0.0309 -0.3262 -4.8061 -0.5560
12 Cl :s 1.3385 1.0830 -0.0000 0.4398 0.0377 2.6891 0.3511
13 Cl :s -5.8906 -6.4798 -0.0000 -1.8562 2.3686 -5.6256 -1.6132
14 Cl :pz 0.5094 -1.0115 0.0000 -0.6082 -0.8654 0.3937 -2.1683
15 Cl :pz 2.1136 -4.0895 0.0000 -2.1098 -3.4561 1.1891 -6.7926
16 Cl :pz -0.7165 1.4095 -0.0000 0.8598 1.0525 -0.6214 3.4832
17 Cl :pz -1.3096 3.7537 -0.0000 1.5683 0.0363 -0.1584 3.6884
18 Cl :dxx 0.2129 0.1476 -0.0817 0.1246 0.0141 0.5029 0.1059
19 Cl :dyy 0.2129 0.1476 0.0817 0.1246 0.0141 0.5029 0.1059
20 Cl :dzz 0.2147 0.1632 -0.0000 -0.0432 0.0046 0.4555 -0.0612
21 Cl :dxx 0.9716 0.8767 -0.4464 0.5696 -0.2903 1.9543 0.2674
22 Cl :dyy 0.9716 0.8767 0.4464 0.5696 -0.2903 1.9543 0.2674
23 Cl :dzz 1.0394 0.7127 -0.0000 -0.1000 1.1680 1.9565 0.1152
24 Cl :fxxz -0.0803 0.1449 0.0035 0.1004 0.0524 -0.0830 0.3629
25 Cl :fyyz -0.0803 0.1449 -0.0035 0.1004 0.0524 -0.0830 0.3629
26 Cl :fzzz -0.0837 0.1742 -0.0000 0.0784 -0.0002 -0.0845 0.5042
Orbital 15
1 H :s -4.7163
2 H :s 7.9724
3 H :s 0.9668
4 H :pz -0.0478
5 H :pz 2.3063
6 H :dxx -0.3183
7 H :dyy -0.3183
8 H :dzz -0.3179
11 Cl :s 0.1308
12 Cl :s -0.7310
13 Cl :s 1.2601
14 Cl :pz 4.8422
15 Cl :pz 15.9631
16 Cl :pz -7.1088
17 Cl :pz -6.0050
18 Cl :dxx -0.0449
19 Cl :dyy -0.0449
20 Cl :dzz -0.1686
21 Cl :dxx -0.4061
22 Cl :dyy -0.4061
23 Cl :dzz -1.5520
24 Cl :fxxz -0.7121
25 Cl :fyyz -0.7121
26 Cl :fzzz -0.7321
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0045 -0.0032 0.0376 -0.0960 0.0107 0.0819
2 H :px -0.0000 -0.0232 -0.0138 -0.4930 1.1978 -0.0957 0.0839
3 H :dxz 0.0000 -0.0032 -0.0024 0.0033 0.0033 -0.0148 0.1561
4 Cl :px -1.0057 0.0101 1.2927 -0.0281 0.0082 3.8825 -0.0443
5 Cl :px -0.0178 -0.9385 5.0807 -0.0596 -0.0347 12.2641 -0.1792
6 Cl :px 0.0084 -0.0144 -1.8116 0.0401 -0.0131 -5.9943 0.0634
7 Cl :px 0.0085 -0.0421 -3.3969 0.2339 -0.3837 -5.3939 0.0515
8 Cl :dxz 0.0005 0.0043 -0.0009 0.1482 0.1237 0.0036 -1.0817
9 Cl :dxz -0.0002 0.0105 0.0171 0.6164 0.8122 -0.0481 0.8650
10 Cl :fxxx 0.0014 -0.0008 -0.2025 0.0033 -0.0047 -0.7099 -0.0559
11 Cl :fxyy 0.0014 -0.0008 -0.2025 0.0033 -0.0047 -0.7099 -0.0559
12 Cl :fxzz 0.0012 -0.0054 -0.1995 0.0055 0.0079 -0.7215 0.2576
Orbital 8 9 10 11 12
1 H :px 0.0000 0.1241 1.2567 0.2890 0.0554
2 H :px 0.0000 -0.5383 -0.7044 -0.6951 -0.2601
3 H :dxz 0.0000 0.1591 0.1521 -1.0403 -0.5424
4 Cl :px 0.0000 0.0561 -0.3928 1.6649 -2.4889
5 Cl :px 0.0000 0.1334 -1.4619 6.6210 -10.4497
6 Cl :px -0.0000 -0.0992 0.5586 -2.2026 3.0854
7 Cl :px -0.0000 0.1066 0.7470 -2.5600 4.2587
8 Cl :dxz -0.0000 0.6435 0.0427 0.0141 -0.0068
9 Cl :dxz 0.0000 -0.6443 -0.0531 -0.5330 -0.2397
10 Cl :fxxx -0.2041 -0.1394 0.1412 -0.6016 0.8891
11 Cl :fxyy 0.6124 -0.1394 0.1412 -0.6016 0.8891
12 Cl :fxzz -0.0000 0.5306 -0.0447 -0.1233 1.1221
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0045 -0.0032 0.0376 -0.0960 0.0107 0.0819
2 H :py -0.0000 -0.0232 -0.0138 -0.4930 1.1978 -0.0957 0.0839
3 H :dyz 0.0000 -0.0032 -0.0024 0.0033 0.0033 -0.0148 0.1561
4 Cl :py -1.0057 0.0101 1.2927 -0.0281 0.0082 3.8825 -0.0443
5 Cl :py -0.0178 -0.9385 5.0807 -0.0596 -0.0347 12.2641 -0.1792
6 Cl :py 0.0084 -0.0144 -1.8116 0.0401 -0.0131 -5.9943 0.0634
7 Cl :py 0.0085 -0.0421 -3.3969 0.2339 -0.3837 -5.3939 0.0515
8 Cl :dyz 0.0005 0.0043 -0.0009 0.1482 0.1237 0.0036 -1.0817
9 Cl :dyz -0.0002 0.0105 0.0171 0.6164 0.8122 -0.0481 0.8650
10 Cl :fxxy 0.0014 -0.0008 -0.2025 0.0033 -0.0047 -0.7099 -0.0559
11 Cl :fyyy 0.0014 -0.0008 -0.2025 0.0033 -0.0047 -0.7099 -0.0559
12 Cl :fyzz 0.0012 -0.0054 -0.1995 0.0055 0.0079 -0.7215 0.2576
Orbital 8 9 10 11 12
1 H :py 0.0000 0.1241 1.2567 0.2890 0.0554
2 H :py 0.0000 -0.5383 -0.7044 -0.6951 -0.2601
3 H :dyz 0.0000 0.1591 0.1521 -1.0403 -0.5424
4 Cl :py 0.0000 0.0561 -0.3928 1.6649 -2.4889
5 Cl :py 0.0000 0.1334 -1.4619 6.6210 -10.4497
6 Cl :py -0.0000 -0.0992 0.5586 -2.2026 3.0854
7 Cl :py -0.0000 0.1066 0.7470 -2.5600 4.2587
8 Cl :dyz -0.0000 0.6435 0.0427 0.0141 -0.0068
9 Cl :dyz 0.0000 -0.6443 -0.0531 -0.5330 -0.2397
10 Cl :fxxy 0.6124 -0.1394 0.1412 -0.6016 0.8891
11 Cl :fyyy -0.2041 -0.1394 0.1412 -0.6016 0.8891
12 Cl :fyzz -0.0000 0.5306 -0.0447 -0.1233 1.1221
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0097 0.0382 -0.1849 0.9984
2 Cl :dxy 0.1634 -1.2325 -0.0653 0.0858
3 Cl :dxy 0.8927 0.8621 0.0739 -0.1651
4 Cl :fxyz -0.0070 -0.0351 0.9563 0.3229
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 09:41:29 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -460.3475473592126832
Iter. 1: Coupled cluster CC2 energy : -460.3475288625629105
Iter. 2: Coupled cluster CC2 energy : -460.3484712778239896
Iter. 3: Coupled cluster CC2 energy : -460.3485327933883013
Iter. 4: Coupled cluster CC2 energy : -460.3485123114626276
Iter. 5: Coupled cluster CC2 energy : -460.3485120969630771
Iter. 6: Coupled cluster CC2 energy : -460.3485128475801389
Iter. 7: Coupled cluster CC2 energy : -460.3485127372098873
Iter. 8: Coupled cluster CC2 energy : -460.3485127189281343
Iter. 9: Coupled cluster CC2 energy : -460.3485127257953309
CC2 energy converged to within 0.10D-07 is -460.348512725795
Final 2-norm of the CC vector function: 2.39085690D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1007003724
Total MP2 energy: -460.3475473592
Total CC2 energy: -460.3485127258
+--------------------------------------------+
! 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: 22660
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.116
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4432054858 12.0602347573
2 0.6059593202 16.4889918765
3 0.6212626170 16.9054157674
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.905307240022353
@@ 1 2 -459.742553405635817
@@ 1 3 -459.727250108760529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0623 %
Double Excitation Contribution : 2.9377 %
||T1||/||T2|| : 5.7481
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 | 85 | | 0.954786 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.040069 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.049527 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.045592 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.040686 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.040686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7289 %
Double Excitation Contribution : 2.2711 %
||T1||/||T2|| : 6.5599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.691503 |
| 3 3 | 1 2 | 136 | | 0.691503 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.041456 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.041456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0101 %
Double Excitation Contribution : 2.9899 %
||T1||/||T2|| : 5.6961
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 | 86 | | -0.854454 |
| 1 1 | 3 5 | 87 | | 0.208889 |
| 2 2 | 2 2 | 117 | | -0.289257 |
| 3 3 | 2 2 | 137 | | -0.289257 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.047569 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.036579 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.038407 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.038407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196987
Printed all double excitations greater than 0.034583
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.116
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3317439321 9.0272115950
2 0.5556284896 15.1194203080
3 0.5666402940 15.4190667477
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.016768793721383
@@ 1 2 -459.792884236212899
@@ 1 3 -459.781872431836916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4185 %
Double Excitation Contribution (+/-): 0.1595 % / 0.4220 %
||T1||/||T2|| : 13.0750
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 | 85 | | 0.915267 |
| 1 1 | 2 5 | 86 | | 0.319773 |
| 1 1 | 4 5 | 88 | | 0.204328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.015286 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.019358 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017304 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4606 %
Double Excitation Contribution (+/-): 0.2007 % / 0.3388 %
||T1||/||T2|| : 13.5788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.669059 |
| 3 3 | 1 2 | 136 | | 0.669059 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3056 %
Double Excitation Contribution (+/-): 0.2021 % / 0.4923 %
||T1||/||T2|| : 11.9586
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 | 85 | | 0.292613 |
| 1 1 | 2 5 | 86 | | -0.811329 |
| 2 2 | 2 2 | 117 | | 0.287667 |
| 3 3 | 2 2 | 137 | | 0.287667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.016987 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.017369 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.017369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.199304
Printed all double excitations greater than 0.016666
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2708173437 7.3693147910
2 0.4766743624 12.9709692192
3 0.5574645214 15.1693812763
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.077695382062757
@@ 2 2 -459.871838363361746
@@ 2 3 -459.791048204356457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5523 %
Double Excitation Contribution : 3.4477 %
||T1||/||T2|| : 5.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.949543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.047756 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.039634 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.038697 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.074150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.196522
Printed all double excitations greater than 0.037136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5574 %
Double Excitation Contribution : 3.4426 %
||T1||/||T2|| : 5.2960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.936963 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.060116 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.065215 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.045354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.196527
Printed all double excitations greater than 0.037109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0349 %
Double Excitation Contribution : 2.9651 %
||T1||/||T2|| : 5.7206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.962838 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.067693 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048111 |
| 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.035839 |
| 1 2 2 2 | 1 2 2 1 | 72 107 | 10672 | -0.034498 |
| 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.035839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034439
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2476876537 6.7399239082
2 0.4543606534 12.3637823090
3 0.5411870672 14.7264492164
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.100825072122461
@@ 2 2 -459.894152072415409
@@ 2 3 -459.807325658546006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0853 %
Double Excitation Contribution (+/-): 0.2118 % / 0.7029 %
||T1||/||T2|| : 10.4082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.945345 |
| 1 2 | 2 2 | 73 | | 0.250140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025729 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.031444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9998 %
Double Excitation Contribution (+/-): 0.2881 % / 0.7121 %
||T1||/||T2|| : 9.9490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.231573 |
| 1 2 | 2 2 | 73 | | 0.918801 |
| 1 2 | 3 2 | 74 | | -0.259156 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.028527 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.027476 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022325 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.021771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1146 %
Double Excitation Contribution (+/-): 0.2410 % / 0.6444 %
||T1||/||T2|| : 10.5805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.244781 |
| 1 2 | 3 2 | 74 | | 0.955054 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.025373 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018819
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2708173437 7.3693147910
2 0.4766743624 12.9709692192
3 0.5574645214 15.1693812763
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.077695382062757
@@ 3 2 -459.871838363361746
@@ 3 3 -459.791048204356457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5523 %
Double Excitation Contribution : 3.4477 %
||T1||/||T2|| : 5.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.949543 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.038697 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.074150 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.039634 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.047756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.196522
Printed all double excitations greater than 0.037136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5574 %
Double Excitation Contribution : 3.4426 %
||T1||/||T2|| : 5.2960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.936963 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.045354 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.065215 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.060116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.196527
Printed all double excitations greater than 0.037109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0349 %
Double Excitation Contribution : 2.9651 %
||T1||/||T2|| : 5.7206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.962838 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.035839 |
| 3 2 1 2 | 2 4 4 2 | 32 119 | 11832 | -0.034498 |
| 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.035839 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048111 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.067693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034439
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2476876537 6.7399239082
2 0.4543606534 12.3637823090
3 0.5411870672 14.7264492164
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.100825072122404
@@ 3 2 -459.894152072415409
@@ 3 3 -459.807325658545949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0853 %
Double Excitation Contribution (+/-): 0.2118 % / 0.7029 %
||T1||/||T2|| : 10.4082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.945345 |
| 1 3 | 2 2 | 81 | | 0.250140 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.031444 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9998 %
Double Excitation Contribution (+/-): 0.2881 % / 0.7121 %
||T1||/||T2|| : 9.9490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.231573 |
| 1 3 | 2 2 | 81 | | 0.918801 |
| 1 3 | 3 2 | 82 | | -0.259156 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.021771 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022325 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.028527 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.027476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1146 %
Double Excitation Contribution (+/-): 0.2410 % / 0.6444 %
||T1||/||T2|| : 10.5805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.244781 |
| 1 3 | 3 2 | 82 | | 0.955054 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023584 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.025373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018819
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6059593916 16.4889938216
2 0.6080796352 16.5466885832
3 0.6474382985 17.6176922933
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.742553334153399
@@ 4 2 -459.740433090613578
@@ 4 3 -459.701074427275557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3233 %
Double Excitation Contribution : 2.6767 %
||T1||/||T2|| : 6.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.690070 |
| 3 2 | 1 2 | 31 | | 0.690061 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044495 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.038243 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044496 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.038243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4492 %
Double Excitation Contribution : 2.5508 %
||T1||/||T2|| : 6.1809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.684990 |
| 3 2 | 1 2 | 31 | | 0.684991 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.035838 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.035838 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.035838 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.035838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197433
Printed all double excitations greater than 0.031942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5314 %
Double Excitation Contribution : 2.4686 %
||T1||/||T2|| : 6.2856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.683963 |
| 3 2 | 2 2 | 32 | | -0.684006 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009141 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | 0.007086 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009143 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.011202 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | -0.007085 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.011199 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.008995 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.013927 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.031190 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.012593 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.006470 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.031190 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.006471 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.007854 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | 0.014277 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.007854 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.014276 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.007812 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.031188 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.007854 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.006470 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.014276 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.008994 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.007812 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.013927 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.031187 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.007854 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.012592 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.006470 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | 0.014275 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.017110 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.007611 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.008535 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.007356 |
| 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | 0.007891 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.006704 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.006706 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.017107 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.017106 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.007610 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.007610 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.008537 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.008538 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.017109 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.007611 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.008536 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | 0.007356 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | 0.007891 |
| 1 1 3 2 | 5 13 2 2 | 84 84 | 8384 | 0.006706 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | 0.007355 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.007355 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | 0.007890 |
| 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | -0.007890 |
| 1 1 3 2 | 18 21 1 2 | 76 92 | 9176 | -0.006704 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.017222 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.017223 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.007912 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | -0.017155 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.012427 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.010785 |
| 4 1 1 1 | 2 15 4 4 | 14 78 | 14634 | -0.006719 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.011202 |
| 4 1 1 1 | 4 17 4 4 | 16 80 | 14756 | -0.008898 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.009553 |
| 4 1 1 1 | 2 21 4 4 | 14 84 | 14994 | -0.006673 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.006624 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.009750 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.008143 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.008503 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.007068 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.013224 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.007295 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.011267 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.008855 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | 0.008143 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.009724 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.013940 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.007763 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.007998 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.011202 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.007270 |
| 3 1 2 1 | 10 5 1 5 | 30 89 | 15310 | 0.006706 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.017222 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.008143 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.007173 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.008503 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.009248 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.009534 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.021519 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.010785 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.006566 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.007423 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.011202 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.007114 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.022447 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.015926 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.011882 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.011202 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.007175 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.008501 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.007069 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.009247 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.009533 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.017221 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.007911 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | 0.017151 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.008502 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.013223 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.007295 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.011266 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.008854 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | 0.008142 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.012425 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.010785 |
| 4 3 1 3 | 2 1 4 1 | 14 126 | 17514 | 0.006717 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.011201 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.022447 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.015925 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.011881 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.011202 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.009749 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.021516 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.010785 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.006565 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.007421 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.011201 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.007113 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.009725 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.013939 |
| 3 3 2 3 | 4 7 2 1 | 34 132 | 17894 | 0.006672 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.007762 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.007998 |
| 2 3 3 3 | 6 3 2 1 | 56 128 | 17676 | 0.008898 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.009552 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.006623 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.011201 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.007269 |
| 2 3 3 3 | 10 2 1 2 | 50 137 | 18210 | -0.006706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197516
Printed all double excitations greater than 0.006285
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5853762461 15.9288979411
2 0.6099584100 16.5978126461
3 0.6195472739 16.8587389059
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.763136479655770
@@ 4 2 -459.738554315813701
@@ 4 3 -459.728965451912813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2958 %
Double Excitation Contribution (+/-): 0.1848 % / 0.5195 %
||T1||/||T2|| : 11.8742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685714 |
| 3 2 | 1 2 | 31 | | 0.685714 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.009811 |
| 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.004074 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005555 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.004074 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005555 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.009811 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | -0.004725 |
| 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | -0.006307 |
| 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | 0.010843 |
| 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | -0.005640 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | 0.007750 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | -0.013753 |
| 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | 0.004218 |
| 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | 0.004416 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.004303 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.006797 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | 0.007750 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | 0.013753 |
| 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | -0.004416 |
| 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | -0.004218 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | 0.004725 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.004303 |
| 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | 0.006307 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.006797 |
| 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | 0.010843 |
| 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | 0.005641 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | 0.006473 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.005221 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | 0.009666 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | -0.006473 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.004490 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.006141 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.005221 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.005891 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | 0.012765 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | 0.009667 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.005924 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.004490 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.004219 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (+) 8476 | -0.003481 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.004219 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.004425 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.003690 |
| 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004922 |
| 3 1 2 1 | 4 11 2 4 | 34 74 | (+) 14414 | 0.003792 |
| 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | -0.007557 |
| 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | -0.004257 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006135 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.004992 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | 0.004712 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | -0.005016 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | 0.006154 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | 0.007943 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016587 |
| 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.005393 |
| 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.004011 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.004900 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005505 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004757 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004980 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (-) 14421 | 0.003497 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | 0.008455 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.010463 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.008575 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.008938 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | 0.005866 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | -0.007768 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.013534 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.008708 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005250 |
| 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.005000 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.003963 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.005473 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.004836 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.004872 |
| 2 1 3 1 | 1 19 1 4 | 41 82 | (-) 14901 | 0.003806 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004980 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (-) 17321 | 0.003497 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | 0.008455 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.010464 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.008575 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.008938 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | 0.005866 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | -0.007767 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016587 |
| 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.005393 |
| 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.004011 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.004425 |
| 2 2 3 2 | 4 7 2 2 | 54 122 | (+) 17314 | 0.003792 |
| 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | -0.007557 |
| 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | -0.004257 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006135 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.004991 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | 0.004712 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | -0.005016 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | -0.006154 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | -0.007943 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.013534 |
| 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005251 |
| 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.005000 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.004900 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005505 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.003963 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.005473 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.004836 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.004872 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.008709 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004922 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004757 |
| 3 3 2 3 | 1 6 1 1 | 21 131 | (-) 17821 | 0.003806 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.003690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.003357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1794 %
Double Excitation Contribution (+/-): 0.1899 % / 0.6307 %
||T1||/||T2|| : 10.9941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.692556 |
| 3 2 | 1 2 | 31 | | -0.692554 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021325 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3619 %
Double Excitation Contribution (+/-): 0.1634 % / 0.4748 %
||T1||/||T2|| : 12.4782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.682034 |
| 3 2 | 2 2 | 32 | | 0.682048 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004415 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.003746 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004415 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005524 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.003746 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005523 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.003299 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | -0.003677 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | -0.004115 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.008391 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.005792 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.014486 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.005658 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.003763 |
| 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | -0.004123 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003209 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.003414 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006516 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | -0.003756 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.005792 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.014485 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003209 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.003414 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006516 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.003300 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | 0.003678 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.005656 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | 0.003756 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | 0.004115 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.008390 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.003763 |
| 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | 0.004123 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.004173 |
| 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.004518 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003202 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004350 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003202 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.008766 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.004172 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | -0.003835 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.004445 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.008020 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.008768 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | -0.003835 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | -0.004003 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.004444 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | (-) 8378 | -0.003678 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | -0.003906 |
| 1 1 3 2 | 5 13 2 2 | 84 84 | (-) 8384 | -0.003370 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004350 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | (-) 8576 | -0.003678 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | 0.004278 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | -0.003906 |
| 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | 0.004076 |
| 1 1 3 2 | 18 21 1 2 | 76 92 | (-) 9176 | 0.003370 |
| 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | 0.003675 |
| 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.004518 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.006626 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.008514 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | -0.003900 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.011290 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.007902 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.005962 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.004672 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004591 |
| 4 1 1 1 | 2 15 4 4 | 14 78 | (-) 14634 | -0.003257 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005571 |
| 4 1 1 1 | 4 17 4 4 | 16 80 | (-) 14756 | -0.003270 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.004392 |
| 4 1 1 1 | 2 21 4 4 | 14 84 | (-) 14994 | -0.003376 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003681 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.004155 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.007837 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.006192 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.003513 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.005912 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.005299 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | 0.004131 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.004351 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | 0.004037 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.004821 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005415 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.003728 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | (-) 15067 | -0.003324 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | 0.003588 |
| 3 1 2 1 | 10 5 1 5 | 30 89 | (-) 15310 | 0.003217 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.003686 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.003795 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.005679 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.004410 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | -0.004611 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.010910 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.004226 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004007 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.006717 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.010401 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.005050 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.007380 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003412 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.005537 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.003687 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.004153 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.004410 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | -0.004611 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.006626 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.008514 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | -0.003899 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.011288 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.007901 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.003795 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.007837 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.006192 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.003514 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.005913 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.005299 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | 0.004131 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.004351 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | -0.004037 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.005680 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.005962 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.004673 |
| 4 3 1 3 | 2 1 4 1 | 14 126 | (-) 17514 | -0.003256 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005571 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.006716 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.010401 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.005049 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.007379 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003412 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.005537 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003681 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.010911 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.004226 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004007 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.004821 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004591 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005415 |
| 3 3 2 3 | 4 7 2 1 | 34 132 | (-) 17894 | -0.003376 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.003727 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | (-) 17947 | -0.003324 |
| 2 3 3 3 | 6 3 2 1 | 56 128 | (-) 17676 | -0.003269 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.004392 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | 0.003588 |
| 2 3 3 3 | 10 2 1 2 | 50 137 | (-) 18210 | 0.003217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003195
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3485127257953309
Iter. 1: Coupled cluster CCSD energy : -460.3614956700948824
Iter. 2: Coupled cluster CCSD energy : -460.3662123164222066
Iter. 3: Coupled cluster CCSD energy : -460.3661442088477997
Iter. 4: Coupled cluster CCSD energy : -460.3661586704305364
Iter. 5: Coupled cluster CCSD energy : -460.3661649582062978
Iter. 6: Coupled cluster CCSD energy : -460.3661649946457715
Iter. 7: Coupled cluster CCSD energy : -460.3661651304882412
Iter. 8: Coupled cluster CCSD energy : -460.3661651694681041
Iter. 9: Coupled cluster CCSD energy : -460.3661651460215580
Iter. 10: Coupled cluster CCSD energy : -460.3661651393981060
CCSD energy converged to within 0.10D-07 is -460.366165139398
Final 2-norm of the CC vector function: 3.82371157D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1007003724
Total RSTAR energy: -460.3485127258
Total CCSD energy: -460.3661651394
+--------------------------------------------+
! 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: 22660
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 0.4402460975 11.9797057052
2 0.6004933764 16.3402559797
3 0.6158477280 16.7580691414
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.925919041927216
@@ 1 2 -459.765671763036380
@@ 1 3 -459.750317411399010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6043 %
Double Excitation Contribution : 4.3957 %
||T1||/||T2|| : 4.6636
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 | 85 | | 0.944165 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.044957 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.068791 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.054638 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.043329 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.043934 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.043934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.195555
Printed all double excitations greater than 0.041932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4971 %
Double Excitation Contribution : 3.5029 %
||T1||/||T2|| : 5.2486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.686620 |
| 3 3 | 1 2 | 136 | | 0.686620 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.050541 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.050541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196466
Printed all double excitations greater than 0.037432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2821 %
Double Excitation Contribution : 4.7179 %
||T1||/||T2|| : 4.4940
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 | 86 | | -0.843055 |
| 1 1 | 3 5 | 87 | | 0.212070 |
| 2 2 | 2 2 | 117 | | -0.290510 |
| 3 3 | 2 2 | 137 | | -0.290510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.058721 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.061444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043442
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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 0.3292554673 8.9594970247
2 0.5532322011 15.0542139825
3 0.5638463384 15.3430393498
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.036909672071602
@@ 1 2 -459.812932938259337
@@ 1 3 -459.802318800989156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1957 %
Double Excitation Contribution (+/-): 0.1628 % / 0.6415 %
||T1||/||T2|| : 11.1052
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 | 85 | | 0.913138 |
| 1 1 | 2 5 | 86 | | 0.322094 |
| 1 1 | 4 5 | 88 | | 0.206193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.023795 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019639 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2581 %
Double Excitation Contribution (+/-): 0.2321 % / 0.5098 %
||T1||/||T2|| : 11.5666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.661941 |
| 3 3 | 1 2 | 136 | | 0.661941 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.026671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0649 %
Double Excitation Contribution (+/-): 0.2042 % / 0.7309 %
||T1||/||T2|| : 10.2930
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 | 85 | | 0.292262 |
| 1 1 | 2 5 | 86 | | -0.802576 |
| 2 2 | 2 2 | 117 | | 0.281063 |
| 3 3 | 2 2 | 137 | | 0.281063 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.022219 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.020186 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.020186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019340
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.2661796663 7.2431171686
2 0.4733942444 12.8817126660
3 0.5528792180 15.0446088220
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.099985473097775
@@ 2 2 -459.892770895040201
@@ 2 3 -459.813285921422278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5635 %
Double Excitation Contribution : 5.4365 %
||T1||/||T2|| : 4.1706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.935986 |
| 1 2 | 2 2 | 73 | | 0.206345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.052389 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.056591 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.104455 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.047795 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.048849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2948 %
Double Excitation Contribution : 4.7052 %
||T1||/||T2|| : 4.5004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.205008 |
| 1 2 | 2 2 | 73 | | 0.923432 |
| 1 2 | 3 2 | 74 | | -0.200674 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.071573 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.071858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7628 %
Double Excitation Contribution : 4.2372 %
||T1||/||T2|| : 4.7540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.196057 |
| 1 2 | 3 2 | 74 | | 0.952639 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.044637 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.080592 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.051952 |
| 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.041530 |
| 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.041530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195717
Printed all double excitations greater than 0.041169
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.2447571713 6.6601814258
2 0.4520810890 12.3017522082
3 0.5376302103 14.6296622158
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.121407968119911
@@ 2 2 -459.914084050349629
@@ 2 3 -459.828534929082196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7103 %
Double Excitation Contribution (+/-): 0.1817 % / 1.1080 %
||T1||/||T2|| : 8.7484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.940651 |
| 1 2 | 2 2 | 73 | | 0.258424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.028619 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.044265 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.023167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7825 %
Double Excitation Contribution (+/-): 0.2483 % / 0.9692 %
||T1||/||T2|| : 9.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.239934 |
| 1 2 | 2 2 | 73 | | 0.911052 |
| 1 2 | 3 2 | 74 | | -0.274103 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.025117 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.034903 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8334 %
Double Excitation Contribution (+/-): 0.2198 % / 0.9467 %
||T1||/||T2|| : 9.2044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.258316 |
| 1 2 | 3 2 | 74 | | 0.949369 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.028176 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.030001 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.026733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021602
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.2661796663 7.2431171686
2 0.4733942444 12.8817126660
3 0.5528792180 15.0446088220
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.099985473097775
@@ 3 2 -459.892770895040201
@@ 3 3 -459.813285921422278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5635 %
Double Excitation Contribution : 5.4365 %
||T1||/||T2|| : 4.1706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.935986 |
| 1 3 | 2 2 | 81 | | 0.206345 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.056591 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.104455 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.047795 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.048849 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.052389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2948 %
Double Excitation Contribution : 4.7052 %
||T1||/||T2|| : 4.5004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.205008 |
| 1 3 | 2 2 | 81 | | 0.923432 |
| 1 3 | 3 2 | 82 | | -0.200674 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.071858 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.071573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7628 %
Double Excitation Contribution : 4.2372 %
||T1||/||T2|| : 4.7540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.196057 |
| 1 3 | 3 2 | 82 | | 0.952639 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.041530 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.044637 |
| 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.041530 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.051952 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.080592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195717
Printed all double excitations greater than 0.041169
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.2447571713 6.6601814258
2 0.4520810890 12.3017522082
3 0.5376302103 14.6296622158
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.121407968119911
@@ 3 2 -459.914084050349629
@@ 3 3 -459.828534929082196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7103 %
Double Excitation Contribution (+/-): 0.1817 % / 1.1080 %
||T1||/||T2|| : 8.7484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.940651 |
| 1 3 | 2 2 | 81 | | 0.258424 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.044265 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.023167 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.028619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7825 %
Double Excitation Contribution (+/-): 0.2483 % / 0.9692 %
||T1||/||T2|| : 9.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.239934 |
| 1 3 | 2 2 | 81 | | 0.911052 |
| 1 3 | 3 2 | 82 | | -0.274103 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023990 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.025117 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.034903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8334 %
Double Excitation Contribution (+/-): 0.2198 % / 0.9467 %
||T1||/||T2|| : 9.2044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.258316 |
| 1 3 | 3 2 | 82 | | 0.949369 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.028176 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.026733 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.030001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021602
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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 0.6004934091 16.3402568710
2 0.6021277390 16.3847292488
3 0.6399275515 17.4133144707
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.765671730283088
@@ 4 2 -459.764037400422012
@@ 4 3 -459.726237587886715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8957 %
Double Excitation Contribution : 4.1043 %
||T1||/||T2|| : 4.8337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.684478 |
| 3 2 | 1 2 | 31 | | 0.684477 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.056016 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.044751 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.056016 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195853
Printed all double excitations greater than 0.040518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0728 %
Double Excitation Contribution : 3.9272 %
||T1||/||T2|| : 4.9461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.679004 |
| 3 2 | 1 2 | 31 | | 0.679004 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.042066 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.042066 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.042066 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.042066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9496 %
Double Excitation Contribution : 4.0504 %
||T1||/||T2|| : 4.8671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.676970 |
| 3 2 | 2 2 | 32 | | -0.676976 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009964 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | 0.008141 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009964 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010942 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | -0.008141 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010942 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009598 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009598 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.012606 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.017299 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.039153 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.017142 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.009226 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.039153 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009226 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.010977 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | 0.017500 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.010977 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.017500 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.012004 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.039153 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.010977 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009226 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.017500 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.012606 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.012004 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.017298 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.039153 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.010976 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.017142 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.009226 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | 0.017500 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.030874 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.013406 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.014516 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.010144 |
| 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | 0.008552 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.030873 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.030873 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.013405 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.013406 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.014516 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.014516 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.030873 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.013406 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.014516 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | 0.010144 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | 0.008552 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | 0.010144 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.010144 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | 0.008552 |
| 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | -0.008552 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.026514 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.026514 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.012624 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | -0.015692 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.012446 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.010660 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.016129 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.010963 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.008809 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.011169 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.010952 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.012191 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.013009 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.011584 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.008809 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.010851 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | 0.011169 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.008650 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.013908 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.008269 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.009033 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.016129 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.026514 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.008809 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.011169 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.009070 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.010952 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.014097 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.014367 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.029521 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.010660 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.009114 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.008962 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.016129 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010426 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.025334 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.017339 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.013294 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.016129 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.009070 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.010952 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.012191 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.014097 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.014367 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.026514 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.012624 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | 0.015692 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.010952 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.013009 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.011584 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.008809 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.010851 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | 0.011169 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.012446 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.010660 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.016129 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.025334 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.017339 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.013294 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.016129 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.010963 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.029521 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.010660 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.009114 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.008961 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.016129 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010426 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.008650 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.013908 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.008269 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.009033 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.016129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195908
Printed all double excitations greater than 0.008050
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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 0.5815668133 15.8252379999
2 0.6033774762 16.4187363283
3 0.6147759181 16.7289037117
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.784598326119237
@@ 4 2 -459.762787663207689
@@ 4 3 -459.751389221250861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0337 %
Double Excitation Contribution (+/-): 0.1769 % / 0.7894 %
||T1||/||T2|| : 10.1236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.683724 |
| 3 2 | 1 2 | 31 | | 0.683724 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.011160 |
| 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.005990 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005345 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.005990 |
| 3 2 1 1 | 3 1 5 5 | 43 41 | (-) 4043 | 0.004666 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005345 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.011160 |
| 3 2 1 1 | 1 3 5 5 | 41 43 | (-) 4241 | -0.004666 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | -0.006000 |
| 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | -0.008240 |
| 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | 0.011893 |
| 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | -0.006879 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | 0.007249 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | -0.016649 |
| 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | 0.005624 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.004399 |
| 1 2 3 1 | 19 1 1 5 | 77 41 | (-) 4077 | 0.003953 |
| 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | 0.005743 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.005815 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.008207 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | 0.007249 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | 0.016649 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.004399 |
| 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | -0.005743 |
| 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | -0.005624 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | 0.006000 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.005815 |
| 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | 0.008240 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.008207 |
| 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | 0.011893 |
| 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | 0.006879 |
| 3 1 1 2 | 1 14 5 2 | 41 85 | (-) 8441 | -0.003953 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | 0.006865 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.008461 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | 0.013142 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | -0.006865 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.006325 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.006012 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.008461 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.006588 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | 0.012824 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | 0.013142 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.006174 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.006325 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.005864 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.005864 |
| 4 1 1 1 | 3 12 2 4 | 7 75 | (-) 14447 | 0.004111 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.007238 |
| 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004412 |
| 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | -0.009764 |
| 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | -0.004357 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.005805 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.005606 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | 0.004137 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | -0.006048 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | 0.005197 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | 0.011885 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.019632 |
| 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.006188 |
| 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.005508 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.005458 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005262 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005279 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004676 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | 0.008864 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.013263 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.008826 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.010125 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | 0.005917 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | -0.009420 |
| 2 1 3 1 | 9 11 2 4 | 59 74 | (-) 14439 | -0.004792 |
| 2 1 3 1 | 10 11 2 4 | 60 74 | (-) 14440 | 0.004369 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.015385 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.007671 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005371 |
| 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.006794 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.004049 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.006131 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.004568 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.005296 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004676 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | 0.008864 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.013263 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.008826 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.010125 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | 0.005917 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | -0.009420 |
| 4 2 1 2 | 3 8 5 2 | 19 123 | (-) 17339 | 0.004792 |
| 4 2 1 2 | 4 8 5 2 | 20 123 | (-) 17340 | 0.004369 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.019632 |
| 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.006188 |
| 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.005508 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.004049 |
| 3 2 2 2 | 7 8 1 2 | 27 123 | (-) 17347 | -0.004111 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.007238 |
| 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | -0.009764 |
| 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | -0.004357 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.005805 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.005606 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | 0.004137 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | -0.006048 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | -0.005197 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | -0.011885 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.015385 |
| 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005371 |
| 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.006794 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.005458 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005262 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.006131 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.004568 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.005296 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.007671 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004412 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.003932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7896 %
Double Excitation Contribution (+/-): 0.1870 % / 1.0233 %
||T1||/||T2|| : 9.0343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.691008 |
| 3 2 | 1 2 | 31 | | -0.691007 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.026662 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.026662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0527 %
Double Excitation Contribution (+/-): 0.1457 % / 0.8016 %
||T1||/||T2|| : 10.2255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.680381 |
| 3 2 | 2 2 | 32 | | 0.680390 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.019759 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.019759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019466
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3661651393981060
Iter. 1: Coupled cluster CC3 energy : -460.3745997505043306
Iter. 2: Coupled cluster CC3 energy : -460.3749672418725254
Iter. 3: Coupled cluster CC3 energy : -460.3751152653715621
Iter. 4: Coupled cluster CC3 energy : -460.3751242510612087
Iter. 5: Coupled cluster CC3 energy : -460.3751212586864199
Iter. 6: Coupled cluster CC3 energy : -460.3751212201222529
Iter. 7: Coupled cluster CC3 energy : -460.3751212716541659
Iter. 8: Coupled cluster CC3 energy : -460.3751212048587718
Iter. 9: Coupled cluster CC3 energy : -460.3751212048859998
CC3 energy converged to within 0.10D-07 is -460.375121204886
Final 2-norm of the CC vector function: 2.87806853D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1007003724
Total RSTAR energy: -460.3661651394
Total CC3 energy: -460.3751212049
+--------------------------------------------+
! 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: 22660
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= 0.615848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4373390088 11.9005997986
2 0.5984954280 16.2858890382
3 0.6137261050 16.7003368433
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.937782196079070
@@ 1 2 -459.776625776923879
@@ 1 3 -459.761395099870811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7265 %
Double Excitation Contribution : 5.2735 %
||T1||/||T2|| : 4.2383
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 | 85 | | 0.940450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.048908 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.080649 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.059754 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048586 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.048379 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.048379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.194655
Printed all double excitations greater than 0.045928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7218 %
Double Excitation Contribution : 4.2782 %
||T1||/||T2|| : 4.7302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.684630 |
| 3 3 | 1 2 | 136 | | 0.684630 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.054970 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.054970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195675
Printed all double excitations greater than 0.041368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1318 %
Double Excitation Contribution : 5.8682 %
||T1||/||T2|| : 4.0051
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 | 86 | | -0.840489 |
| 1 1 | 3 5 | 87 | | 0.208077 |
| 2 2 | 2 2 | 117 | | -0.286849 |
| 3 3 | 2 2 | 137 | | -0.286849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.063979 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.077085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.194043
Printed all double excitations greater than 0.048449
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= 0.613726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437341 11.900662
2 0.598497 16.285924
3 0.613729 16.700403
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.761392650582479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7266 %
Double Excitation Contribution : 5.2734 %
||T1||/||T2|| : 4.2383
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 | 85 | | 0.940451 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.048908 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.080649 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.059754 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048586 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.048379 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.048379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.194655
Printed all double excitations greater than 0.045928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7218 %
Double Excitation Contribution : 4.2782 %
||T1||/||T2|| : 4.7302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.684630 |
| 3 3 | 1 2 | 136 | | 0.684630 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.054970 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.054970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195675
Printed all double excitations greater than 0.041368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1318 %
Double Excitation Contribution : 5.8682 %
||T1||/||T2|| : 4.0051
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 | 86 | | -0.840489 |
| 1 1 | 3 5 | 87 | | 0.208076 |
| 2 2 | 2 2 | 117 | | -0.286850 |
| 3 3 | 2 2 | 137 | | -0.286850 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.063979 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.077085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.194043
Printed all double excitations greater than 0.048449
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= 0.598497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437369 11.901409
2 0.598518 16.286514
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.776602815814726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7316 %
Double Excitation Contribution : 5.2684 %
||T1||/||T2|| : 4.2404
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 | 85 | | 0.940478 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.048884 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.080591 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.059722 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048571 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.048349 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.048349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.194660
Printed all double excitations greater than 0.045906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7263 %
Double Excitation Contribution : 4.2737 %
||T1||/||T2|| : 4.7328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.684646 |
| 3 3 | 1 2 | 136 | | 0.684646 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.054934 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.054934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041346
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437636 11.908693
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437636 11.908686
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 -459.937485031092592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7896 %
Double Excitation Contribution : 5.2104 %
||T1||/||T2|| : 4.2653
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 | 85 | | 0.940780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.048645 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.079771 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.059420 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048289 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.048100 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.048100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.194720
Printed all double excitations greater than 0.045653
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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= 0.563846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3291569387 8.9568159230
2 0.5524414721 15.0326971518
3 0.5628340074 15.3154924216
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.045964266235501
@@ 1 2 -459.822679732749350
@@ 1 3 -459.812287197493788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0665 %
Double Excitation Contribution (+/-): 0.1892 % / 0.7442 %
||T1||/||T2|| : 10.3019
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 | 85 | | 0.913182 |
| 1 1 | 2 5 | 86 | | 0.320740 |
| 1 1 | 4 5 | 88 | | 0.205658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.019844 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.026067 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021421 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1292 %
Double Excitation Contribution (+/-): 0.2734 % / 0.5973 %
||T1||/||T2|| : 10.6697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.660019 |
| 3 3 | 1 2 | 136 | | 0.660019 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.020545 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.020545 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8995 %
Double Excitation Contribution (+/-): 0.2476 % / 0.8529 %
||T1||/||T2|| : 9.4799
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 | 85 | | 0.290573 |
| 1 1 | 2 5 | 86 | | -0.804823 |
| 2 2 | 2 2 | 117 | | 0.271405 |
| 3 3 | 2 2 | 137 | | 0.271405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.025003 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.021727 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.021727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020981
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= 0.562834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329157 8.956813
2 0.552441 15.032696
3 0.562834 15.315492
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.812287227035597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0665 %
Double Excitation Contribution (+/-): 0.1892 % / 0.7442 %
||T1||/||T2|| : 10.3019
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 | 85 | | 0.913183 |
| 1 1 | 2 5 | 86 | | 0.320739 |
| 1 1 | 4 5 | 88 | | 0.205658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.019844 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.026067 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021421 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1292 %
Double Excitation Contribution (+/-): 0.2734 % / 0.5973 %
||T1||/||T2|| : 10.6696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.660018 |
| 3 3 | 1 2 | 136 | | 0.660018 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.020545 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.020545 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8995 %
Double Excitation Contribution (+/-): 0.2476 % / 0.8529 %
||T1||/||T2|| : 9.4799
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 | 85 | | 0.290572 |
| 1 1 | 2 5 | 86 | | -0.804824 |
| 2 2 | 2 2 | 117 | | 0.271405 |
| 3 3 | 2 2 | 137 | | 0.271405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.025003 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.021727 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.021727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020981
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= 0.552441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329156 8.956784
2 0.552441 15.032684
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.822680198659953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0665 %
Double Excitation Contribution (+/-): 0.1892 % / 0.7442 %
||T1||/||T2|| : 10.3019
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 | 85 | | 0.913183 |
| 1 1 | 2 5 | 86 | | 0.320740 |
| 1 1 | 4 5 | 88 | | 0.205658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.019844 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.026067 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021421 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1292 %
Double Excitation Contribution (+/-): 0.2734 % / 0.5973 %
||T1||/||T2|| : 10.6697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.660018 |
| 3 3 | 1 2 | 136 | | 0.660018 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.020545 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.020545 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018663
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329331 8.961545
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329331 8.961545
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.045790469127326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0769 %
Double Excitation Contribution (+/-): 0.1871 % / 0.7360 %
||T1||/||T2|| : 10.3600
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 | 85 | | 0.913222 |
| 1 1 | 2 5 | 86 | | 0.320755 |
| 1 1 | 4 5 | 88 | | 0.205670 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.019644 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.025889 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021296 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019216
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.552879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2623184370 7.1380477748
2 0.4710744621 12.8185881798
3 0.5504739340 14.9791577162
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.112802767878577
@@ 2 2 -459.904046742783407
@@ 2 3 -459.824647270867047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3203 %
Double Excitation Contribution : 6.6797 %
||T1||/||T2|| : 3.7377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.928721 |
| 1 2 | 2 2 | 73 | | 0.209121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.058504 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.061591 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.125596 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.055717 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.055248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2280 %
Double Excitation Contribution : 5.7720 %
||T1||/||T2|| : 4.0404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.206722 |
| 1 2 | 2 2 | 73 | | 0.917976 |
| 1 2 | 3 2 | 74 | | -0.199180 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.088009 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.081167 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.050538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194142
Printed all double excitations greater than 0.048050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8931 %
Double Excitation Contribution : 5.1069 %
||T1||/||T2|| : 4.3106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.197084 |
| 1 2 | 3 2 | 74 | | 0.948016 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.061898 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.088196 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194826
Printed all double excitations greater than 0.045197
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= 0.550474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262322 7.138143
2 0.471075 12.818599
3 0.550476 14.979201
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.824645698575353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3203 %
Double Excitation Contribution : 6.6797 %
||T1||/||T2|| : 3.7378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.928723 |
| 1 2 | 2 2 | 73 | | 0.209113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.058504 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.061591 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.125596 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.055717 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.055248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2280 %
Double Excitation Contribution : 5.7720 %
||T1||/||T2|| : 4.0404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.206710 |
| 1 2 | 2 2 | 73 | | 0.917980 |
| 1 2 | 3 2 | 74 | | -0.199176 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.088010 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.081167 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.050538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194142
Printed all double excitations greater than 0.048050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8931 %
Double Excitation Contribution : 5.1069 %
||T1||/||T2|| : 4.3106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.197073 |
| 1 2 | 3 2 | 74 | | 0.948018 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.061898 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.088196 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194826
Printed all double excitations greater than 0.045197
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= 0.471075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262473 7.142262
2 0.471156 12.820805
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.903965270749779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3630 %
Double Excitation Contribution : 6.6370 %
||T1||/||T2|| : 3.7506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.928997 |
| 1 2 | 2 2 | 73 | | 0.208938 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.058241 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.061458 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.124839 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.055481 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.055070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193249
Printed all double excitations greater than 0.051525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2668 %
Double Excitation Contribution : 5.7332 %
||T1||/||T2|| : 4.0549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.206584 |
| 1 2 | 2 2 | 73 | | 0.918216 |
| 1 2 | 3 2 | 74 | | -0.199175 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.087398 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.080810 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.050252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194182
Printed all double excitations greater than 0.047888
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262848 7.152455
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262847 7.152441
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 -460.112273819321956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4591 %
Double Excitation Contribution : 6.5409 %
||T1||/||T2|| : 3.7800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.929608 |
| 1 2 | 2 2 | 73 | | 0.208559 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.057677 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.061147 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.123122 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.054937 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.054651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193349
Printed all double excitations greater than 0.051150
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.537630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2422264081 6.5913158561
2 0.4505477358 12.2600275429
3 0.5355537602 14.5731591331
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.132894796803100
@@ 2 2 -459.924573469118741
@@ 2 3 -459.839567444713794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4234 %
Double Excitation Contribution (+/-): 0.2198 % / 1.3568 %
||T1||/||T2|| : 7.9011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.938715 |
| 1 2 | 2 2 | 73 | | 0.259699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.032380 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.053457 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.026199 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.026143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4704 %
Double Excitation Contribution (+/-): 0.3317 % / 1.1979 %
||T1||/||T2|| : 8.0234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.240778 |
| 1 2 | 2 2 | 73 | | 0.910325 |
| 1 2 | 3 2 | 74 | | -0.271815 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.031945 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.042575 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.027028 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.025521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5190 %
Double Excitation Contribution (+/-): 0.2732 % / 1.2078 %
||T1||/||T2|| : 8.1562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.258285 |
| 1 2 | 3 2 | 74 | | 0.947827 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.042085 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.033196 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.030274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024339
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= 0.535554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242226 6.591302
2 0.450545 12.259956
3 0.535553 14.573133
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.839568404563124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4234 %
Double Excitation Contribution (+/-): 0.2198 % / 1.3568 %
||T1||/||T2|| : 7.9011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.938717 |
| 1 2 | 2 2 | 73 | | 0.259690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.032381 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.053457 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.026199 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.026143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4704 %
Double Excitation Contribution (+/-): 0.3317 % / 1.1979 %
||T1||/||T2|| : 8.0234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.240766 |
| 1 2 | 2 2 | 73 | | 0.910331 |
| 1 2 | 3 2 | 74 | | -0.271805 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.031945 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.042575 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.027028 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.025521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5190 %
Double Excitation Contribution (+/-): 0.2732 % / 1.2078 %
||T1||/||T2|| : 8.1562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.258271 |
| 1 2 | 3 2 | 74 | | 0.947832 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.042084 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.033196 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.030274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024339
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= 0.450545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242352 6.594732
2 0.450610 12.261721
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.924511248457691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4339 %
Double Excitation Contribution (+/-): 0.2183 % / 1.3479 %
||T1||/||T2|| : 7.9279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.938824 |
| 1 2 | 2 2 | 73 | | 0.259538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.032214 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.053117 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.026103 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.026061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4829 %
Double Excitation Contribution (+/-): 0.3281 % / 1.1890 %
||T1||/||T2|| : 8.0571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.240643 |
| 1 2 | 2 2 | 73 | | 0.910433 |
| 1 2 | 3 2 | 74 | | -0.271787 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.031650 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.042278 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.026907 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.025376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024634
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242643 6.602642
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242643 6.602643
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.132478537750387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4567 %
Double Excitation Contribution (+/-): 0.2154 % / 1.3280 %
||T1||/||T2|| : 7.9871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.939038 |
| 1 2 | 2 2 | 73 | | 0.259248 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031879 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.052325 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.025849 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.025861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024846
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.552879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2623184370 7.1380477748
2 0.4710744621 12.8185881798
3 0.5504739340 14.9791577162
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.112802767878577
@@ 3 2 -459.904046742783407
@@ 3 3 -459.824647270867047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3203 %
Double Excitation Contribution : 6.6797 %
||T1||/||T2|| : 3.7377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.928721 |
| 1 3 | 2 2 | 81 | | 0.209121 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.061591 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.125596 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.055717 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.055248 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.058504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2280 %
Double Excitation Contribution : 5.7720 %
||T1||/||T2|| : 4.0404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.206722 |
| 1 3 | 2 2 | 81 | | 0.917976 |
| 1 3 | 3 2 | 82 | | -0.199180 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.050538 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.081167 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.088009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194142
Printed all double excitations greater than 0.048050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8931 %
Double Excitation Contribution : 5.1069 %
||T1||/||T2|| : 4.3106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.197084 |
| 1 3 | 3 2 | 82 | | 0.948016 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.061898 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058934 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.088196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194826
Printed all double excitations greater than 0.045197
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= 0.550474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262322 7.138143
2 0.471075 12.818599
3 0.550476 14.979201
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.824645698575353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3203 %
Double Excitation Contribution : 6.6797 %
||T1||/||T2|| : 3.7378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.928723 |
| 1 3 | 2 2 | 81 | | 0.209113 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.061591 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.125596 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.055717 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.055248 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.058504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2280 %
Double Excitation Contribution : 5.7720 %
||T1||/||T2|| : 4.0404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.206710 |
| 1 3 | 2 2 | 81 | | 0.917980 |
| 1 3 | 3 2 | 82 | | -0.199176 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.050538 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.081167 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.088010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194142
Printed all double excitations greater than 0.048050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8931 %
Double Excitation Contribution : 5.1069 %
||T1||/||T2|| : 4.3106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.197073 |
| 1 3 | 3 2 | 82 | | 0.948018 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.061898 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058934 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.088196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194826
Printed all double excitations greater than 0.045197
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= 0.471075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262473 7.142262
2 0.471156 12.820805
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.903965270749779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3630 %
Double Excitation Contribution : 6.6370 %
||T1||/||T2|| : 3.7506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.928997 |
| 1 3 | 2 2 | 81 | | 0.208938 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.061458 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.124839 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.055481 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.055070 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.058241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193249
Printed all double excitations greater than 0.051525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2668 %
Double Excitation Contribution : 5.7332 %
||T1||/||T2|| : 4.0549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.206584 |
| 1 3 | 2 2 | 81 | | 0.918216 |
| 1 3 | 3 2 | 82 | | -0.199175 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.050252 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.080810 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.087398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194182
Printed all double excitations greater than 0.047888
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262848 7.152455
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262847 7.152441
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 -460.112273819321956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4591 %
Double Excitation Contribution : 6.5409 %
||T1||/||T2|| : 3.7800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.929608 |
| 1 3 | 2 2 | 81 | | 0.208559 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.061147 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.123122 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.054937 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.054651 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.057677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193349
Printed all double excitations greater than 0.051150
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.537630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2422264081 6.5913158561
2 0.4505477358 12.2600275429
3 0.5355537602 14.5731591331
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.132894796803100
@@ 3 2 -459.924573469118741
@@ 3 3 -459.839567444713794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4234 %
Double Excitation Contribution (+/-): 0.2198 % / 1.3568 %
||T1||/||T2|| : 7.9011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.938715 |
| 1 3 | 2 2 | 81 | | 0.259699 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.053457 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.026199 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.026143 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.032380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4704 %
Double Excitation Contribution (+/-): 0.3317 % / 1.1979 %
||T1||/||T2|| : 8.0234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.240778 |
| 1 3 | 2 2 | 81 | | 0.910325 |
| 1 3 | 3 2 | 82 | | -0.271815 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.025521 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.027028 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.031945 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.042575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5190 %
Double Excitation Contribution (+/-): 0.2732 % / 1.2078 %
||T1||/||T2|| : 8.1562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.258285 |
| 1 3 | 3 2 | 82 | | 0.947827 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.042085 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.030274 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.033196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024339
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= 0.535554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242226 6.591302
2 0.450545 12.259956
3 0.535553 14.573133
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.839568404563124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4234 %
Double Excitation Contribution (+/-): 0.2198 % / 1.3568 %
||T1||/||T2|| : 7.9011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.938717 |
| 1 3 | 2 2 | 81 | | 0.259690 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.053457 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.026199 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.026143 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.032381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4704 %
Double Excitation Contribution (+/-): 0.3317 % / 1.1979 %
||T1||/||T2|| : 8.0234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.240766 |
| 1 3 | 2 2 | 81 | | 0.910331 |
| 1 3 | 3 2 | 82 | | -0.271805 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.025521 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.027028 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.031945 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.042575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5190 %
Double Excitation Contribution (+/-): 0.2732 % / 1.2078 %
||T1||/||T2|| : 8.1562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.258271 |
| 1 3 | 3 2 | 82 | | 0.947832 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.042084 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.030274 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.033196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024339
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= 0.450545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242352 6.594732
2 0.450610 12.261721
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.924511248457691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4339 %
Double Excitation Contribution (+/-): 0.2183 % / 1.3479 %
||T1||/||T2|| : 7.9279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.938824 |
| 1 3 | 2 2 | 81 | | 0.259538 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.053117 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.026103 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.026061 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.032214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4829 %
Double Excitation Contribution (+/-): 0.3281 % / 1.1890 %
||T1||/||T2|| : 8.0571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.240643 |
| 1 3 | 2 2 | 81 | | 0.910433 |
| 1 3 | 3 2 | 82 | | -0.271787 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.025376 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.026907 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.031650 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.042278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024634
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242643 6.602642
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242643 6.602643
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.132478537750387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4567 %
Double Excitation Contribution (+/-): 0.2154 % / 1.3280 %
||T1||/||T2|| : 7.9871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.939038 |
| 1 3 | 2 2 | 81 | | 0.259248 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.052325 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.025849 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.025861 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024846
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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= 0.639928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5984659625 16.2850872414
2 0.6003057320 16.3351499179
3 0.6388973972 17.3852825465
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.776655242412801
@@ 4 2 -459.774815472847820
@@ 4 3 -459.736223807665283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9436 %
Double Excitation Contribution : 5.0564 %
||T1||/||T2|| : 4.3332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.681850 |
| 3 2 | 1 2 | 31 | | 0.681850 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.059516 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.050073 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.059516 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.050073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3808 %
Double Excitation Contribution : 4.6192 %
||T1||/||T2|| : 4.5441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.677364 |
| 3 2 | 1 2 | 31 | | 0.677364 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.047131 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.047131 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.047131 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3030 %
Double Excitation Contribution : 4.6970 %
||T1||/||T2|| : 4.5045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.675277 |
| 3 2 | 2 2 | 32 | | -0.675277 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.010047 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.010047 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.011225 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.011225 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009610 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009610 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.014042 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.018877 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.041267 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.017650 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.009397 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.041267 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009397 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.011809 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | 0.017780 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.011809 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.017780 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.012100 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.041267 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.011809 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009397 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.017780 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.014042 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.012100 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.018877 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.041267 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.011809 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.017650 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.009397 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | 0.017780 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.037236 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.015907 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.016545 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.010723 |
| 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | 0.008817 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.037236 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.037236 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.015907 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.015907 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.016545 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.016545 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.037236 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.015907 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.016545 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | 0.010723 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | 0.008817 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | 0.010723 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.010723 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | 0.008817 |
| 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | -0.008817 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.028097 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.028097 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.013181 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | -0.020212 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.014466 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.012576 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.016208 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011116 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.009474 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.011274 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.012125 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.012112 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.015817 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.013338 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.009474 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.011414 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | 0.011274 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.009620 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.015386 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.009201 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.016208 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.028097 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.009474 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.011274 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.009987 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.012125 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.015299 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.015569 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.032270 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.012576 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.010300 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.009195 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.016208 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010530 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.028020 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.018893 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.014342 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.016208 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.009987 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.012125 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.012112 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.015299 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.015569 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.028097 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.013181 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | 0.020212 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.012125 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.015817 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.013338 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.009474 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.011414 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | 0.011274 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.014466 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.012576 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.016208 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.028020 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.018893 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.014342 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.016208 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011116 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.032270 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.012576 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.010300 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.009195 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.016208 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010530 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.009620 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.015386 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.009201 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.016208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195247
Printed all double excitations greater than 0.008669
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= 0.638897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598467 16.285112
2 0.600306 16.335167
3 0.638898 17.385302
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.736223108568538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9436 %
Double Excitation Contribution : 5.0564 %
||T1||/||T2|| : 4.3332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.681850 |
| 3 2 | 1 2 | 31 | | 0.681850 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.059516 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.050073 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.059516 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.050073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3808 %
Double Excitation Contribution : 4.6192 %
||T1||/||T2|| : 4.5441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.677364 |
| 3 2 | 1 2 | 31 | | 0.677364 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.047131 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.047131 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.047131 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3030 %
Double Excitation Contribution : 4.6970 %
||T1||/||T2|| : 4.5045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.675277 |
| 3 2 | 2 2 | 32 | | -0.675277 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.010047 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.010047 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.011225 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.011225 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009610 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009610 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.014042 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.018877 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.041267 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.017650 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.009397 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.041267 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009397 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.011809 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | 0.017780 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.011809 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.017780 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.012100 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.041267 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.011809 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009397 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.017780 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.014042 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.012100 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.018877 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.041267 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.011809 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.017650 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.009397 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | 0.017780 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.037236 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.015907 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.016545 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.010723 |
| 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | 0.008817 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.037236 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.037236 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.015907 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.015907 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.016545 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.016545 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.037236 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.015907 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.016545 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | 0.010723 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | 0.008817 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | 0.010723 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.010723 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | 0.008817 |
| 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | -0.008817 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.028097 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.028097 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.013181 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | -0.020212 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.014466 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.012576 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.016208 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011116 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.009474 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.011274 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.012125 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.012112 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.015817 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.013338 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.009474 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.011414 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | 0.011274 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.009620 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.015386 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.009201 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.016208 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.028097 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.009474 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.011274 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.009987 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.012125 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.015299 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.015569 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.032270 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.012576 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.010300 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.009195 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.016208 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010530 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.028020 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.018893 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.014342 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.016208 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.009987 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.012125 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.012112 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.015299 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.015569 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.028097 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.013181 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | 0.020212 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.012125 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.015817 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.013338 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.009474 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.011414 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | 0.011274 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.014466 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.012576 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.016208 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.028020 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.018893 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.014342 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.016208 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011116 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.032270 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.012576 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.010300 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.009195 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.016208 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010530 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.009620 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.015386 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.009201 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.016208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195247
Printed all double excitations greater than 0.008669
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= 0.600306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598515 16.286416
2 0.600344 16.336190
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.774777244305938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9669 %
Double Excitation Contribution : 5.0331 %
||T1||/||T2|| : 4.3438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.681932 |
| 3 2 | 1 2 | 31 | | 0.681932 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.059457 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049992 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.059457 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194902
Printed all double excitations greater than 0.044869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3909 %
Double Excitation Contribution : 4.6091 %
||T1||/||T2|| : 4.5493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.677401 |
| 3 2 | 1 2 | 31 | | 0.677401 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.047052 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.047052 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.047052 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042938
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598516 16.286459
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.776604849457897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9669 %
Double Excitation Contribution : 5.0331 %
||T1||/||T2|| : 4.3438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.681932 |
| 3 2 | 1 2 | 31 | | 0.681932 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.059457 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049992 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.059457 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194902
Printed all double excitations greater than 0.044869
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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= 0.614776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5801438854 15.7865181618
2 0.6014912964 16.3674107657
3 0.6141297398 16.7113203038
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.794977319517045
@@ 4 2 -459.773629908471150
@@ 4 3 -459.760991465111545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8558 %
Double Excitation Contribution (+/-): 0.2100 % / 0.9343 %
||T1||/||T2|| : 9.2949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685037 |
| 3 2 | 1 2 | 31 | | 0.685037 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022226 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1789 %
Double Excitation Contribution (+/-): 0.2299 % / 1.5912 %
||T1||/||T2|| : 7.3424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.690865 |
| 3 2 | 1 2 | 31 | | -0.690865 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.050702 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028649 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198170
Printed all double excitations greater than 0.026990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8814 %
Double Excitation Contribution (+/-): 0.1741 % / 0.9446 %
||T1||/||T2|| : 9.4018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.680626 |
| 3 2 | 2 2 | 32 | | 0.680626 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004977 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.004249 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004977 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.006232 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.004249 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.006232 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.004795 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | -0.006518 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | -0.005441 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.009758 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.006060 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.020873 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004742 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.012671 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.005932 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.004398 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.004786 |
| 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | -0.004911 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.005487 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008316 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | -0.007506 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.006060 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.020873 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.005487 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004742 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008316 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.004795 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | 0.006518 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.012671 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | 0.007506 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | 0.005441 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005932 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.009758 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.004398 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.004786 |
| 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | 0.004911 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.004563 |
| 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.005109 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004396 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.021152 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.004563 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | -0.008743 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.009078 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.005572 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.021152 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | -0.008743 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.009078 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | (-) 8378 | -0.005578 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | -0.004451 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004396 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | (-) 8576 | -0.005578 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | -0.004451 |
| 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | 0.004425 |
| 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.005109 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.007445 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.014755 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | -0.006690 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.012298 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.009639 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.007146 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.005951 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004817 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.008266 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.005763 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.009162 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.007742 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.006028 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.006576 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.005004 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | 0.004290 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.005851 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | 0.005605 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.005183 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005525 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.005427 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.005424 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004742 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.004971 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.007793 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | -0.007950 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.016008 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.004543 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005701 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.006926 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.013512 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.004723 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.009145 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.006931 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.005427 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.005763 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.007793 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | -0.007950 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.007445 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.014755 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | -0.006690 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.012298 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.009639 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.005424 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.004971 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.009162 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.007742 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.006028 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.006576 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.005004 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | 0.004290 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.005851 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | -0.005605 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004742 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.007146 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.005951 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.008266 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.006926 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.013512 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.004723 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.009145 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.006931 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.016008 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.004543 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005701 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.005183 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004817 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.004231
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= 0.614130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580144 15.786516
2 0.601491 16.367407
3 0.614130 16.711321
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.760991457891009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8558 %
Double Excitation Contribution (+/-): 0.2100 % / 0.9343 %
||T1||/||T2|| : 9.2949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685037 |
| 3 2 | 1 2 | 31 | | 0.685037 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022226 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1789 %
Double Excitation Contribution (+/-): 0.2299 % / 1.5912 %
||T1||/||T2|| : 7.3424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.690865 |
| 3 2 | 1 2 | 31 | | -0.690865 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.050702 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028649 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198170
Printed all double excitations greater than 0.026990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8814 %
Double Excitation Contribution (+/-): 0.1741 % / 0.9446 %
||T1||/||T2|| : 9.4018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.680627 |
| 3 2 | 2 2 | 32 | | 0.680627 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004977 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.004249 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004977 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.006232 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.004249 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.006232 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.004795 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | -0.006518 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | -0.005441 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.009758 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.006060 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.020873 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004742 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.012671 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.005932 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.004398 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.004786 |
| 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | -0.004911 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.005487 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008316 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | -0.007506 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.006060 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.020873 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.005487 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004742 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008316 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.004795 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | 0.006518 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.012671 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | 0.007506 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | 0.005441 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005932 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.009758 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.004398 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.004786 |
| 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | 0.004911 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.004563 |
| 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.005109 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004396 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.021152 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.004563 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | -0.008743 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.009078 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.005572 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.021152 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | -0.008743 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.009078 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | (-) 8378 | -0.005578 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | -0.004451 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004396 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | (-) 8576 | -0.005578 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | -0.004451 |
| 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | 0.004425 |
| 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.005109 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.007445 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.014755 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | -0.006690 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.012298 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.009639 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.007146 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.005951 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004817 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.008266 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.005763 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.009162 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.007742 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.006028 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.006576 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.005004 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | 0.004290 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.005851 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | 0.005605 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.005183 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005525 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.005427 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.005424 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004742 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.004971 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.007793 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | -0.007950 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.016008 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.004543 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005701 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.006926 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.013512 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.004723 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.009145 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.006931 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.005427 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.005763 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.007793 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | -0.007950 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.007445 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.014755 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | -0.006690 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.012298 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.009639 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.005424 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.004971 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.009162 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.007742 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.006028 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.006576 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.005004 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | 0.004290 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.005851 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | -0.005605 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004742 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.007146 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.005951 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.008266 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.006926 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.013512 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.004723 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.009145 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.006931 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.016008 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.004543 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005701 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.005183 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004817 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.004231
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= 0.601491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580142 15.786475
2 0.601513 16.368009
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.773607933912956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8558 %
Double Excitation Contribution (+/-): 0.2100 % / 0.9343 %
||T1||/||T2|| : 9.2949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685037 |
| 3 2 | 1 2 | 31 | | 0.685037 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022226 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1932 %
Double Excitation Contribution (+/-): 0.2296 % / 1.5772 %
||T1||/||T2|| : 7.3719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.690911 |
| 3 2 | 1 2 | 31 | | -0.690911 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.049792 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028639 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198185
Printed all double excitations greater than 0.026884
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580175 15.787351
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.794946703636583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8578 %
Double Excitation Contribution (+/-): 0.2095 % / 0.9327 %
||T1||/||T2|| : 9.3031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685044 |
| 3 2 | 1 2 | 31 | | 0.685044 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022201 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021375
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1007003724
Total MP2 energy: -460.3475473592
Total CC2 energy: -460.3485127258
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4432055 | 12.06023 | 97272.360 | 97.06 |
| ^1A1 | 2 | 0.6059593 | 16.48899 | 132992.697 | 97.73 |
| ^1A1 | 3 | 0.6212626 | 16.90542 | 136351.383 | 97.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3317439 | 9.02721 | 72809.377 | 99.42 |
| ^3A1 | 2 | 0.5556285 | 15.11942 | 121946.357 | 99.46 |
| ^3A1 | 3 | 0.5666403 | 15.41907 | 124363.168 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2708173 | 7.36931 | 59437.536 | 96.55 |
| ^1B1 | 2 | 0.4766744 | 12.97097 | 104617.929 | 96.56 |
| ^1B1 | 3 | 0.5574645 | 15.16938 | 122349.319 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2476877 | 6.73992 | 54361.156 | 99.09 |
| ^3B1 | 2 | 0.4543607 | 12.36378 | 99720.636 | 99.00 |
| ^3B1 | 3 | 0.5411871 | 14.72645 | 118776.831 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2708173 | 7.36931 | 59437.536 | 96.55 |
| ^1B2 | 2 | 0.4766744 | 12.97097 | 104617.929 | 96.56 |
| ^1B2 | 3 | 0.5574645 | 15.16938 | 122349.319 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2476877 | 6.73992 | 54361.156 | 99.09 |
| ^3B2 | 2 | 0.4543607 | 12.36378 | 99720.636 | 99.00 |
| ^3B2 | 3 | 0.5411871 | 14.72645 | 118776.831 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6059594 | 16.48899 | 132992.713 | 97.32 |
| ^1A2 | 2 | 0.6080796 | 16.54669 | 133458.053 | 97.45 |
| ^1A2 | 3 | 0.6474383 | 17.61769 | 142096.281 | 97.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5853762 | 15.92890 | 128475.235 | 99.30 |
| ^3A2 | 2 | 0.6099584 | 16.59781 | 133870.396 | 99.18 |
| ^3A2 | 3 | 0.6195473 | 16.85874 | 135974.908 | 99.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9053072400
2 ^1A1 -459.7425534056
3 ^1A1 -459.7272501088
1 ^3A1 -460.0167687937
2 ^3A1 -459.7928842362
3 ^3A1 -459.7818724318
1 ^1B1 -460.0776953821
2 ^1B1 -459.8718383634
3 ^1B1 -459.7910482044
1 ^3B1 -460.1008250721
2 ^3B1 -459.8941520724
3 ^3B1 -459.8073256585
1 ^1B2 -460.0776953821
2 ^1B2 -459.8718383634
3 ^1B2 -459.7910482044
1 ^3B2 -460.1008250721
2 ^3B2 -459.8941520724
3 ^3B2 -459.8073256585
1 ^1A2 -459.7425533342
2 ^1A2 -459.7404330906
3 ^1A2 -459.7010744273
1 ^3A2 -459.7631364797
2 ^3A2 -459.7385543158
3 ^3A2 -459.7289654519
Total SCF energy: -460.1007003724
Total RSTAR energy: -460.3485127258
Total CCSD energy: -460.3661651394
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4402461 | 11.97971 | 96622.849 | 95.60 |
| ^1A1 | 2 | 0.6004934 | 16.34026 | 131793.061 | 96.50 |
| ^1A1 | 3 | 0.6158477 | 16.75807 | 135162.952 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3292555 | 8.95950 | 72263.222 | 99.20 |
| ^3A1 | 2 | 0.5532322 | 15.05421 | 121420.432 | 99.26 |
| ^3A1 | 3 | 0.5638463 | 15.34304 | 123749.966 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2661797 | 7.24312 | 58419.684 | 94.56 |
| ^1B1 | 2 | 0.4733942 | 12.88171 | 103898.026 | 95.29 |
| ^1B1 | 3 | 0.5528792 | 15.04461 | 121342.961 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2447572 | 6.66018 | 53717.989 | 98.71 |
| ^3B1 | 2 | 0.4520811 | 12.30175 | 99220.329 | 98.78 |
| ^3B1 | 3 | 0.5376302 | 14.62966 | 117996.191 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2661797 | 7.24312 | 58419.684 | 94.56 |
| ^1B2 | 2 | 0.4733942 | 12.88171 | 103898.026 | 95.29 |
| ^1B2 | 3 | 0.5528792 | 15.04461 | 121342.961 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2447572 | 6.66018 | 53717.989 | 98.71 |
| ^3B2 | 2 | 0.4520811 | 12.30175 | 99220.329 | 98.78 |
| ^3B2 | 3 | 0.5376302 | 14.62966 | 117996.191 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6004934 | 16.34026 | 131793.068 | 95.90 |
| ^1A2 | 2 | 0.6021277 | 16.38473 | 132151.762 | 96.07 |
| ^1A2 | 3 | 0.6399276 | 17.41331 | 140447.862 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5815668 | 15.82524 | 127639.161 | 99.03 |
| ^3A2 | 2 | 0.6033775 | 16.41874 | 132426.048 | 98.79 |
| ^3A2 | 3 | 0.6147759 | 16.72890 | 134927.717 | 99.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9259190419
2 ^1A1 -459.7656717630
3 ^1A1 -459.7503174114
1 ^3A1 -460.0369096721
2 ^3A1 -459.8129329383
3 ^3A1 -459.8023188010
1 ^1B1 -460.0999854731
2 ^1B1 -459.8927708950
3 ^1B1 -459.8132859214
1 ^3B1 -460.1214079681
2 ^3B1 -459.9140840503
3 ^3B1 -459.8285349291
1 ^1B2 -460.0999854731
2 ^1B2 -459.8927708950
3 ^1B2 -459.8132859214
1 ^3B2 -460.1214079681
2 ^3B2 -459.9140840503
3 ^3B2 -459.8285349291
1 ^1A2 -459.7656717303
2 ^1A2 -459.7640374004
3 ^1A2 -459.7262375879
1 ^3A2 -459.7845983261
2 ^3A2 -459.7627876632
3 ^3A2 -459.7513892213
Total SCF energy: -460.1007003724
Total RSTAR energy: -460.3661651394
Total CC3 energy: -460.3751212049
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4376362 | 11.90869 | 96050.037 | 94.79 |
| ^1A1 | 2 | 0.5985184 | 16.28651 | 131359.602 | 95.73 |
| ^1A1 | 3 | 0.6137286 | 16.70040 | 134697.847 | 94.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3293307 | 8.96155 | 72279.741 | 99.08 |
| ^3A1 | 2 | 0.5524410 | 15.03268 | 121246.785 | 99.13 |
| ^3A1 | 3 | 0.5628340 | 15.31549 | 123527.779 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2628474 | 7.15244 | 57688.333 | 93.46 |
| ^1B1 | 2 | 0.4711559 | 12.82081 | 103406.774 | 94.27 |
| ^1B1 | 3 | 0.5504755 | 14.97920 | 120815.408 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2426427 | 6.60264 | 53253.909 | 98.46 |
| ^3B1 | 2 | 0.4506100 | 12.26172 | 98897.453 | 98.48 |
| ^3B1 | 3 | 0.5355528 | 14.57313 | 117540.252 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2628474 | 7.15244 | 57688.333 | 93.46 |
| ^1B2 | 2 | 0.4711559 | 12.82081 | 103406.774 | 94.27 |
| ^1B2 | 3 | 0.5504755 | 14.97920 | 120815.408 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2426427 | 6.60264 | 53253.909 | 98.46 |
| ^3B2 | 2 | 0.4506100 | 12.26172 | 98897.453 | 98.48 |
| ^3B2 | 3 | 0.5355528 | 14.57313 | 117540.252 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5985164 | 16.28646 | 131359.155 | 94.97 |
| ^1A2 | 2 | 0.6003440 | 16.33619 | 131760.268 | 95.39 |
| ^1A2 | 3 | 0.6388981 | 17.38530 | 140221.923 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5801745 | 15.78735 | 127333.584 | 98.86 |
| ^3A2 | 2 | 0.6015133 | 16.36801 | 132016.902 | 98.19 |
| ^3A2 | 3 | 0.6141297 | 16.71132 | 134785.899 | 98.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9374850311
2 ^1A1 -459.7766028158
3 ^1A1 -459.7613926506
1 ^3A1 -460.0457904691
2 ^3A1 -459.8226801987
3 ^3A1 -459.8122872270
1 ^1B1 -460.1122738193
2 ^1B1 -459.9039652707
3 ^1B1 -459.8246456986
1 ^3B1 -460.1324785378
2 ^3B1 -459.9245112485
3 ^3B1 -459.8395684046
1 ^1B2 -460.1122738193
2 ^1B2 -459.9039652707
3 ^1B2 -459.8246456986
1 ^3B2 -460.1324785378
2 ^3B2 -459.9245112485
3 ^3B2 -459.8395684046
1 ^1A2 -459.7766048495
2 ^1A2 -459.7747772443
3 ^1A2 -459.7362231086
1 ^3A2 -459.7949467036
2 ^3A2 -459.7736079339
3 ^3A2 -459.7609914579
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 4576.751 1159.531
Date and time (Linux) : Thu Jan 16 10:00:48 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 16 minutes 17 seconds
Total wall time used in DALTON: 19 minutes 20 seconds
Date and time (Linux) : Thu Jan 16 10:00:48 2020
Host name : nazare094.cluster
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