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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 08:31:00 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*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 1.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.05322524 Isotope 1
1 : 0.00000000 0.00000000 -1.84677476 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 -1.8467747550
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0532252450
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 : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.990273 0.000000 1.000000 0.000000
IC 0.990273 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 510343.13 MHz ( 17.023214 cm-1)
@ Nuclear repulsion energy : 8.947368421053 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 -0.94194559 -2.39418673 -7.98614729
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
-104.884545 -10.696354 -8.074059 -2.564208 -0.685198
-0.263259 -0.222224 -0.069961 -0.016340
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 08:31:00 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
-Implicit frozen core calculation
-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 -459.867121612 1.73D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002279
@ MULPOP H 0.23; Cl -0.23;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.022437081 3.60D-01 -1.55D-01 5 2 2 0
Virial theorem: -V/T = 1.997538
@ MULPOP H 0.14; Cl -0.14;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.031664326 9.44D-02 -9.23D-03 5 2 2 0
Virial theorem: -V/T = 1.998664
@ MULPOP H 0.14; Cl -0.14;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.032579105 2.09D-02 -9.15D-04 5 2 2 0
Virial theorem: -V/T = 1.998420
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 5 -460.032645000 2.58D-03 -6.59D-05 5 2 2 0
Virial theorem: -V/T = 1.998429
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 6 -460.032645968 3.69D-04 -9.68D-07 5 2 2 0
Virial theorem: -V/T = 1.998432
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 7 -460.032645987 9.41D-05 -1.92D-08 5 2 2 0
Virial theorem: -V/T = 1.998432
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 8 -460.032645989 2.80D-05 -1.40D-09 5 2 2 0
Virial theorem: -V/T = 1.998432
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 9 -460.032645989 3.05D-06 -1.06D-10 5 2 2 0
Virial theorem: -V/T = 1.998432
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 10 -460.032645989 4.08D-07 -1.02D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.032645988726 4.08D-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 -104.82889430 -10.56563456 -8.03476946 -1.18663937 -0.67735368
0.15204744 0.31921569 0.39726506 0.61460697 0.65218119
0.99651765 1.44623426 1.60873474 1.77329789 2.22971446
2.33622956 2.41710828 2.53321148 3.61956146 3.80112568
4.16434832 4.56519505 5.31086042 5.87567433 8.36652593
2 B1 -8.02912191 -0.48345345 0.42942917 0.57601612 1.16773633
1.73019675 2.16840767 2.40116357 2.71376431 4.02574932
4.37931759 4.93837842
3 B2 -8.02912191 -0.48345345 0.42942917 0.57601612 1.16773633
1.73019675 2.16840767 2.40116357 2.71376431 4.02574932
4.37931759 4.93837842
4 A2 0.65218119 2.22971446 2.33622956 3.80112568
E(LUMO) : 0.15204744 au (symmetry 1)
- E(HOMO) : -0.48345345 au (symmetry 2)
------------------------------------------
gap : 0.63550089 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.114 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.032645988726
@ Nuclear repulsion: 8.947368421053
@ Electronic energy: -468.980014409779
@ Final gradient norm: 0.000000407633
Date and time (Linux) : Thu Jan 16 08:31:00 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 -0.0015 -0.0046 0.6288 -0.6971 0.2735 0.0235
2 H :s 0.0001 0.0020 0.0021 -0.2075 0.1125 0.0672 1.9649
3 H :s 0.0000 -0.0001 0.0013 -0.2294 0.2316 2.6801 0.2641
4 H :pz 0.0000 0.0001 -0.0007 0.0199 -0.0140 0.0032 0.0242
5 H :pz 0.0000 0.0007 -0.0004 0.0081 -0.0025 0.2756 0.1706
6 H :dxx -0.0000 0.0001 0.0002 0.0001 0.0028 0.0191 -0.0639
7 H :dyy -0.0000 0.0001 0.0002 0.0001 0.0028 0.0191 -0.0639
8 H :dzz 0.0000 0.0002 -0.0003 0.0035 0.0011 0.0433 -0.0513
9 Cl :s 1.0000 0.0007 0.0002 -0.0030 0.0006 0.0122 0.0008
10 Cl :s -0.0002 -0.9947 0.0056 -0.0305 0.0113 0.0646 0.0008
11 Cl :s -0.0006 0.0093 -0.0016 0.8331 0.3936 -0.1493 -0.1097
12 Cl :s -0.0000 -0.0061 -0.0014 0.0116 -0.0147 0.2367 0.0737
13 Cl :s 0.0002 0.0041 0.0017 -0.0606 0.1970 -3.0688 -1.5911
14 Cl :pz -0.0000 0.0056 1.0064 0.0294 -0.0499 -0.0686 -0.1627
15 Cl :pz 0.0002 0.0049 0.0255 -0.1466 0.6830 -0.0169 -0.5622
16 Cl :pz -0.0000 -0.0007 -0.0089 -0.0214 0.0512 0.1683 0.2777
17 Cl :pz -0.0001 -0.0022 -0.0118 0.0395 -0.0736 1.1893 1.8740
18 Cl :dxx 0.0001 -0.0009 0.0004 -0.0039 0.0133 0.0274 -0.0345
19 Cl :dyy 0.0001 -0.0009 0.0004 -0.0039 0.0133 0.0274 -0.0345
20 Cl :dzz 0.0001 -0.0017 -0.0002 0.0214 -0.0336 0.0177 0.0897
21 Cl :dxx 0.0000 -0.0022 -0.0001 0.0021 0.0023 0.2341 0.0468
22 Cl :dyy 0.0000 -0.0022 -0.0001 0.0021 0.0023 0.2341 0.0468
23 Cl :dzz 0.0000 -0.0023 -0.0002 0.0153 -0.0324 0.1081 0.0460
24 Cl :fxxz -0.0000 -0.0004 -0.0022 0.0021 -0.0016 0.0241 0.0501
25 Cl :fyyz -0.0000 -0.0004 -0.0022 0.0021 -0.0016 0.0241 0.0501
26 Cl :fzzz -0.0000 -0.0001 -0.0018 -0.0026 0.0069 0.0432 0.0543
Orbital 8 9 10 11 12 13 14
1 H :s -0.0420 -0.0765 0.0000 -1.0119 0.7399 4.4148 -2.3141
2 H :s -0.4190 -1.5400 -0.0000 3.8982 3.4740 -4.9327 -2.2372
3 H :s -1.0865 -3.2809 0.0000 0.1694 -1.2118 -1.6288 -1.0133
4 H :pz -0.0015 -0.0930 -0.0000 0.0687 0.0182 -0.0528 0.0096
5 H :pz -0.0144 -1.2163 -0.0000 -0.2996 1.6283 -0.8549 -2.6325
6 H :dxx 0.0135 -0.0063 -0.0005 -0.0859 0.0360 0.3141 -0.1015
7 H :dyy 0.0135 -0.0063 0.0005 -0.0859 0.0360 0.3141 -0.1015
8 H :dzz 0.0188 -0.0984 -0.0000 -0.1129 0.0997 0.2015 -0.2265
9 Cl :s -0.0323 -0.0157 0.0000 -0.0061 0.0670 0.0456 0.1799
10 Cl :s -0.1284 -0.0627 0.0000 -0.0687 0.7967 0.2803 1.3675
11 Cl :s -0.4301 -0.4252 0.0000 -0.2490 2.7219 0.4759 3.4391
12 Cl :s -1.3884 -1.1736 -0.0000 0.3329 -3.1283 0.0861 -0.8168
13 Cl :s 6.9871 8.8978 -0.0000 -2.3020 7.0139 0.4935 4.6243
14 Cl :pz -0.6631 0.2729 -0.0000 0.3912 0.9273 1.9525 0.6194
15 Cl :pz -2.7157 1.4702 -0.0000 1.5119 3.6293 6.3573 1.3059
16 Cl :pz 0.9282 -0.6104 0.0000 -0.5142 -0.8306 -3.1689 -1.7216
17 Cl :pz 1.0637 -3.1438 0.0000 0.5910 -1.2318 -3.1302 -2.1903
18 Cl :dxx -0.2008 -0.1910 -0.0814 0.0994 -0.5457 -0.0535 -0.1109
19 Cl :dyy -0.2008 -0.1910 0.0814 0.0994 -0.5457 -0.0535 -0.1109
20 Cl :dzz -0.2525 -0.0617 0.0000 -0.0350 -0.5024 0.2196 -0.1518
21 Cl :dxx -1.0102 -1.1097 -0.4469 0.5519 -2.0874 0.1571 -1.0205
22 Cl :dyy -1.0102 -1.1097 0.4469 0.5519 -2.0874 0.1571 -1.0205
23 Cl :dzz -1.0833 -0.3614 0.0000 -0.5659 -3.1034 -0.3394 0.2191
24 Cl :fxxz 0.1006 -0.0884 0.0055 -0.0415 0.0261 -0.3159 -0.3650
25 Cl :fyyz 0.1006 -0.0884 -0.0055 -0.0415 0.0261 -0.3159 -0.3650
26 Cl :fzzz 0.0984 -0.1645 0.0000 -0.0045 0.0705 -0.4701 -0.3619
Orbital 15
6 H :dxx -0.0267
7 H :dyy 0.0267
18 Cl :dxx -0.6132
19 Cl :dyy 0.6132
21 Cl :dxx 0.4380
22 Cl :dyy -0.4380
24 Cl :fxxz 0.0433
25 Cl :fyyz -0.0433
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0109 -0.0024 0.0261 -0.0854 -0.0056 0.1817
2 H :px -0.0001 -0.0289 0.0761 -0.4544 1.8659 -0.1807 0.0899
3 H :dxz -0.0001 -0.0043 0.0141 -0.0034 0.1141 0.0068 0.0995
4 Cl :px 1.0058 0.0129 1.2604 0.2295 -0.4373 3.9364 0.0719
5 Cl :px 0.0195 -0.9304 4.9564 0.8905 -1.6272 12.4565 0.1988
6 Cl :px -0.0082 -0.0160 -1.7692 -0.3120 0.5467 -6.0656 -0.1290
7 Cl :px -0.0092 -0.0371 -3.3715 -0.3010 0.1738 -5.4538 -0.1020
8 Cl :dxz -0.0006 0.0094 -0.0147 0.1694 0.1074 0.0151 -1.1060
9 Cl :dxz 0.0002 0.0107 0.0050 0.5947 1.2792 -0.1281 0.9387
10 Cl :fxxx -0.0015 -0.0010 -0.1972 -0.0323 0.0422 -0.7116 -0.0585
11 Cl :fxyy -0.0015 -0.0010 -0.1972 -0.0323 0.0422 -0.7116 -0.0585
12 Cl :fxzz -0.0013 -0.0052 -0.2026 -0.0255 -0.0288 -0.7461 0.1011
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.1018 1.1214 -0.3428 0.7882
2 H :px -0.0000 1.3017 -1.0446 0.3927 1.0856
3 H :dxz 0.0000 0.1907 -0.5861 0.1504 1.5905
4 Cl :px 0.0000 -0.6171 -0.6332 -2.9763 -0.0005
5 Cl :px 0.0000 -1.9936 -2.7127 -12.2616 -0.0218
6 Cl :px -0.0000 0.8800 0.8850 3.7410 -0.2120
7 Cl :px -0.0000 0.5234 1.2965 4.8757 -0.1406
8 Cl :dxz 0.0000 -0.4187 -0.0121 -0.0238 0.7546
9 Cl :dxz -0.0000 1.0830 -0.3339 0.1618 0.7978
10 Cl :fxxx -0.2041 0.2448 0.3028 1.0383 0.0204
11 Cl :fxyy 0.6124 0.2448 0.3028 1.0383 0.0204
12 Cl :fxzz -0.0000 -0.6986 0.1874 1.0388 -0.8330
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0109 -0.0024 0.0261 -0.0854 -0.0056 0.1817
2 H :py -0.0001 -0.0289 0.0761 -0.4544 1.8659 -0.1807 0.0899
3 H :dyz -0.0001 -0.0043 0.0141 -0.0034 0.1141 0.0068 0.0995
4 Cl :py 1.0058 0.0129 1.2604 0.2295 -0.4373 3.9364 0.0719
5 Cl :py 0.0195 -0.9304 4.9564 0.8905 -1.6272 12.4565 0.1988
6 Cl :py -0.0082 -0.0160 -1.7692 -0.3120 0.5467 -6.0656 -0.1290
7 Cl :py -0.0092 -0.0371 -3.3715 -0.3010 0.1738 -5.4538 -0.1020
8 Cl :dyz -0.0006 0.0094 -0.0147 0.1694 0.1074 0.0151 -1.1060
9 Cl :dyz 0.0002 0.0107 0.0050 0.5947 1.2792 -0.1281 0.9387
10 Cl :fxxy -0.0015 -0.0010 -0.1972 -0.0323 0.0422 -0.7116 -0.0585
11 Cl :fyyy -0.0015 -0.0010 -0.1972 -0.0323 0.0422 -0.7116 -0.0585
12 Cl :fyzz -0.0013 -0.0052 -0.2026 -0.0255 -0.0288 -0.7461 0.1011
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.1018 1.1214 -0.3428 0.7882
2 H :py -0.0000 1.3017 -1.0446 0.3927 1.0856
3 H :dyz 0.0000 0.1907 -0.5861 0.1504 1.5905
4 Cl :py 0.0000 -0.6171 -0.6332 -2.9763 -0.0005
5 Cl :py 0.0000 -1.9936 -2.7127 -12.2616 -0.0218
6 Cl :py -0.0000 0.8800 0.8850 3.7410 -0.2120
7 Cl :py -0.0000 0.5234 1.2965 4.8757 -0.1406
8 Cl :dyz 0.0000 -0.4187 -0.0121 -0.0238 0.7546
9 Cl :dyz -0.0000 1.0830 -0.3339 0.1618 0.7978
10 Cl :fxxy 0.6124 0.2448 0.3028 1.0383 0.0204
11 Cl :fyyy -0.2041 0.2448 0.3028 1.0383 0.0204
12 Cl :fyzz -0.0000 -0.6986 0.1874 1.0388 -0.8330
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0010 -0.0534 -0.1772 1.1052
2 Cl :dxy 0.1629 -1.2265 0.1454 -0.0562
3 Cl :dxy 0.8938 0.8760 -0.0493 -0.2179
4 Cl :fxyz -0.0111 0.0866 0.9122 0.5902
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 08:31:00 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8289
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5656
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0348
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0291
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0291
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster MP2 energy : -460.2355737549568175
Iter. 1: Coupled cluster CC2 energy : -460.2355566198874612
Iter. 2: Coupled cluster CC2 energy : -460.2360071937121120
Iter. 3: Coupled cluster CC2 energy : -460.2360509836130404
Iter. 4: Coupled cluster CC2 energy : -460.2360460610173050
Iter. 5: Coupled cluster CC2 energy : -460.2360460294851805
Iter. 6: Coupled cluster CC2 energy : -460.2360461331003876
Iter. 7: Coupled cluster CC2 energy : -460.2360461180341531
Iter. 8: Coupled cluster CC2 energy : -460.2360461188346790
CC2 energy converged to within 0.10D-07 is -460.236046118835
Final 2-norm of the CC vector function: 4.02899064D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0326459887
Total MP2 energy: -460.2355737550
Total CC2 energy: -460.2360461188
+--------------------------------------------+
! 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: 4491
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5512336259 14.9998299840
2 0.6161252040 16.7656196468
3 0.6535071431 17.7828339561
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.684812492928472
@@ 1 2 -459.619920914859108
@@ 1 3 -459.582538975689033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5952 %
Double Excitation Contribution : 3.4048 %
||T1||/||T2|| : 5.3264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.958672 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.061014 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.042160 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.053953 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.042160 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.053953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196566
Printed all double excitations greater than 0.036904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9519 %
Double Excitation Contribution : 2.0481 %
||T1||/||T2|| : 6.9157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.698343 |
| 3 3 | 1 1 | 53 | | 0.698343 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.042231 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.042231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197941
Printed all double excitations greater than 0.028622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2268 %
Double Excitation Contribution : 2.7732 %
||T1||/||T2|| : 5.9211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.788976 |
| 2 2 | 1 1 | 43 | | 0.219205 |
| 2 2 | 2 1 | 44 | | -0.323482 |
| 3 3 | 1 1 | 53 | | 0.219205 |
| 3 3 | 2 1 | 54 | | -0.323482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.034734 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.037360 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.037360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.033306
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5138048635 13.9813415489
2 0.5685150440 15.4700812918
3 0.5841180753 15.8946613719
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.722241255363599
@@ 1 2 -459.667531074821341
@@ 1 3 -459.651928043499368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1677 %
Double Excitation Contribution (+/-): 0.2254 % / 0.6069 %
||T1||/||T2|| : 10.9153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.852002 |
| 1 1 | 2 2 | 23 | | 0.393880 |
| 1 1 | 4 2 | 25 | | 0.241053 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.021654 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.021654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5195 %
Double Excitation Contribution (+/-): 0.1932 % / 0.2873 %
||T1||/||T2|| : 14.3919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.685600 |
| 3 3 | 1 1 | 53 | | 0.685600 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.024714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199519
Printed all double excitations greater than 0.013863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3981 %
Double Excitation Contribution (+/-): 0.1610 % / 0.4409 %
||T1||/||T2|| : 12.8508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.348497 |
| 1 1 | 2 2 | 23 | | -0.379798 |
| 1 1 | 3 2 | 24 | | 0.216362 |
| 2 2 | 2 1 | 44 | | 0.574905 |
| 3 3 | 2 1 | 54 | | 0.574905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005105 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.007105 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.005203 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006144 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.003767 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.004285 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.005225 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | -0.003350 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.004662 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.003195 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | 0.004967 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.010200 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.005822 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.008580 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.004328 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.005356 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.005337 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.005161 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.004054 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006603 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.011778 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004131 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.004249 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.004750 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004623 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.008887 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.013086 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.007664 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (+) 1057 | 0.003376 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004558 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.007617 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.004968 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.005819 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.004977 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.006745 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.003688 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.004614 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.003702 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004834 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004006 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004058 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | -0.003480 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | 0.003767 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.005771 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.005337 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.005161 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.004054 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006603 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.011778 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004131 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.004249 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.004750 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004623 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.008887 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.013086 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.007664 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (+) 1562 | 0.003376 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004558 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.007617 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.004968 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.005819 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.004977 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.006745 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.003688 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.004614 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.003702 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004834 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004006 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004058 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | 0.003480 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | 0.003767 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.005771 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.007940 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005624 |
| 3 2 3 2 | 5 1 1 1 | 57 43 | (+) 1639 | -0.003534 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005624 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.003722 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006342 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (-) 1529 | -0.003162 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003769 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006342 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (-) 1476 | 0.003162 |
| 3 2 3 2 | 1 5 1 1 | 53 47 | (+) 1425 | -0.003534 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003769 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.007940 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.003456 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004355 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.003358 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.003972 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.003385 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.006860 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.011460 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.003123 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.004669 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.004518 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.006306 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.003321 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004623 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.011460 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | -0.003480 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.004669 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.006306 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.003958 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.003958 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008363 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | -0.008363 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.003456 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004355 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.003358 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.003972 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.003385 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004623 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.011460 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | -0.003480 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.004669 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.006306 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.006860 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.011460 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.003123 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.004669 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.004518 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.006306 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.003321 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.003958 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.003958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.003103
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3739067191 10.1745193932
2 0.4808065146 13.0834108002
3 0.5799949228 15.7824646851
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.862139399696275
@@ 2 2 -459.755239604204917
@@ 2 3 -459.656051195998771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1452 %
Double Excitation Contribution : 2.8548 %
||T1||/||T2|| : 5.8334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.962144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.040172 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.066054 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.052981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6177 %
Double Excitation Contribution : 2.3823 %
||T1||/||T2|| : 6.4013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.918870 |
| 1 2 | 3 1 | 23 | | -0.270056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.032371 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.047387 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.032990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197603
Printed all double excitations greater than 0.030869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2321 %
Double Excitation Contribution : 2.7679 %
||T1||/||T2|| : 5.9269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.284422 |
| 1 2 | 3 1 | 23 | | 0.936655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.065348 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | -0.034325 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.044592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.033274
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3572811937 9.7221158331
2 0.4429331049 12.0528228958
3 0.5646455651 15.3647874156
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.878764925122994
@@ 2 2 -459.793113013970981
@@ 2 3 -459.671400553689352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1640 %
Double Excitation Contribution (+/-): 0.2257 % / 0.6102 %
||T1||/||T2|| : 10.8915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.935392 |
| 1 2 | 2 1 | 22 | | 0.260932 |
| 1 2 | 4 1 | 24 | | 0.206967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | (-) 1264 | 0.018625 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.029420 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.021302 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.024649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3836 %
Double Excitation Contribution (+/-): 0.1534 % / 0.4630 %
||T1||/||T2|| : 12.6981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.276288 |
| 1 2 | 2 1 | 22 | | 0.872762 |
| 1 2 | 3 1 | 23 | | -0.349324 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.016324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2212 %
Double Excitation Contribution (+/-): 0.2000 % / 0.5788 %
||T1||/||T2|| : 11.2876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.355196 |
| 1 2 | 3 1 | 23 | | 0.919725 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.022380 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.021877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017649
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3739067191 10.1745193932
2 0.4808065146 13.0834108002
3 0.5799949228 15.7824646851
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.862139399696275
@@ 3 2 -459.755239604204917
@@ 3 3 -459.656051195998771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1452 %
Double Excitation Contribution : 2.8548 %
||T1||/||T2|| : 5.8334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.962144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.052981 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.066054 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.040172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6177 %
Double Excitation Contribution : 2.3823 %
||T1||/||T2|| : 6.4013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.918870 |
| 1 3 | 3 1 | 27 | | -0.270056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.032371 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.032990 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.047387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197603
Printed all double excitations greater than 0.030869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2321 %
Double Excitation Contribution : 2.7679 %
||T1||/||T2|| : 5.9269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.284422 |
| 1 3 | 3 1 | 27 | | 0.936655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | -0.034325 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.044592 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.065348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.033274
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3572811937 9.7221158331
2 0.4429331049 12.0528228958
3 0.5646455651 15.3647874156
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.878764925122994
@@ 3 2 -459.793113013970981
@@ 3 3 -459.671400553689352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1640 %
Double Excitation Contribution (+/-): 0.2257 % / 0.6102 %
||T1||/||T2|| : 10.8915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.935392 |
| 1 3 | 2 1 | 26 | | 0.260932 |
| 1 3 | 4 1 | 28 | | 0.206967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.024649 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.029420 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | (-) 1512 | 0.018625 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.021302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3836 %
Double Excitation Contribution (+/-): 0.1534 % / 0.4630 %
||T1||/||T2|| : 12.6981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.276288 |
| 1 3 | 2 1 | 26 | | 0.872762 |
| 1 3 | 3 1 | 27 | | -0.349324 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.016324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2212 %
Double Excitation Contribution (+/-): 0.2000 % / 0.5788 %
||T1||/||T2|| : 11.2876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.355196 |
| 1 3 | 3 1 | 27 | | 0.919725 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.021877 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.022380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017649
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6161253924 16.7656247753
2 0.6190254537 16.8445394552
3 0.6578742100 17.9016678905
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.619920726392195
@@ 4 2 -459.617020665179325
@@ 4 3 -459.578171908822867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5340 %
Double Excitation Contribution : 2.4660 %
||T1||/||T2|| : 6.2890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.696858 |
| 3 2 | 1 1 | 9 | | 0.696845 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044938 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.039340 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.039341 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197519
Printed all double excitations greater than 0.031407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6578 %
Double Excitation Contribution : 2.3422 %
||T1||/||T2|| : 6.4572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.696687 |
| 3 2 | 1 1 | 9 | | -0.696686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036866 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036866 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036866 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197644
Printed all double excitations greater than 0.030608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8931 %
Double Excitation Contribution : 2.1069 %
||T1||/||T2|| : 6.8164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.697492 |
| 3 2 | 2 1 | 10 | | 0.697480 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.029228 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.029229 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.029230 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.029230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029030
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5966957401 16.2369170392
2 0.6207782258 16.8922348124
3 0.6263122370 17.0428229156
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.639350378775021
@@ 4 2 -459.615267892997281
@@ 4 3 -459.609733881863349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3608 %
Double Excitation Contribution (+/-): 0.1604 % / 0.4788 %
||T1||/||T2|| : 12.4682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.701381 |
| 3 2 | 1 1 | 9 | | 0.701382 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016977 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2612 %
Double Excitation Contribution (+/-): 0.1608 % / 0.5781 %
||T1||/||T2|| : 11.5911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.702784 |
| 3 2 | 1 1 | 9 | | -0.702784 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021471 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5137 %
Double Excitation Contribution (+/-): 0.1111 % / 0.3752 %
||T1||/||T2|| : 14.3049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.698908 |
| 3 2 | 2 1 | 10 | | 0.698904 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004286 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004286 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005449 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.002798 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005449 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.002798 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.005438 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.003092 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.007211 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004967 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.013517 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.003351 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | 0.004473 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | -0.003294 |
| 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | -0.005008 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | -0.003442 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.003698 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.006630 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.007089 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004967 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.013517 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.003698 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.006630 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.003351 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.007089 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.005438 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.003092 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.007211 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | 0.004473 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | 0.003294 |
| 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | 0.005009 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | -0.003442 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | 0.004233 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | 0.003649 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.003889 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.003741 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004695 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | (-) 928 | 0.003255 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.004778 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003442 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004639 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003442 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | 0.003649 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.003741 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.002991 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | (-) 1288 | 0.006367 |
| 1 1 3 2 | 7 9 1 1 | 31 29 | (-) 1291 | 0.003581 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004639 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.002991 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | (+) 1420 | -0.006187 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | (-) 1420 | 0.006367 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | (-) 1437 | -0.003256 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (-) 1555 | -0.003581 |
| 1 1 3 2 | 2 15 1 1 | 26 35 | (+) 1556 | -0.002817 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.004778 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.003213 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.004920 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.006203 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.007996 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | 0.003157 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.004490 |
| 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | 0.002834 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003752 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.005941 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007734 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003488 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004974 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.004322 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.008894 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.003115 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003582 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004158 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.002792 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004624 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003362 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | 0.003103 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.004322 |
| 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.002917 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.003110 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005112 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | 0.005340 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005415 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.003803 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | 0.004774 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.003600 |
| 2 1 3 1 | 9 21 1 1 | 27 21 | (+) 2612 | 0.003659 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.003551 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.003048 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005568 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006027 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.003933 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.004762 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.006146 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003715 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004833 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.006019 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.003503 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.002992 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | 0.004152 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.003213 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.003110 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005112 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.004920 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.006203 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.007996 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.003600 |
| 4 2 1 2 | 3 2 1 1 | 3 44 | (+) 3232 | 0.003659 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | -0.003158 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.004490 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003582 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004159 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.003933 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.004762 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.006145 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003715 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004833 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003752 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.005941 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.006019 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.002917 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004624 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004974 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.003551 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.003049 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.002792 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003362 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003488 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | 0.005340 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005415 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.003803 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.004774 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006027 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.008894 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.003115 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005568 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007734 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | 0.003103 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.003503 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.002992 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | -0.002835 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | 0.004153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.002789
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.2360461188346790
Iter. 1: Coupled cluster CCSD energy : -460.2513336297270143
Iter. 2: Coupled cluster CCSD energy : -460.2552748491863213
Iter. 3: Coupled cluster CCSD energy : -460.2552643927977556
Iter. 4: Coupled cluster CCSD energy : -460.2552590885713357
Iter. 5: Coupled cluster CCSD energy : -460.2552580792388426
Iter. 6: Coupled cluster CCSD energy : -460.2552585338552831
Iter. 7: Coupled cluster CCSD energy : -460.2552588209274518
Iter. 8: Coupled cluster CCSD energy : -460.2552587858354514
Iter. 9: Coupled cluster CCSD energy : -460.2552587847546874
CCSD energy converged to within 0.10D-07 is -460.255258784755
Final 2-norm of the CC vector function: 3.38637148D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0326459887
Total RSTAR energy: -460.2360461188
Total CCSD energy: -460.2552587848
+--------------------------------------------+
! 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: 4491
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 0.5457968390 14.8518874858
2 0.6109441721 16.6246365975
3 0.6453774939 17.5616149468
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.709461945786074
@@ 1 2 -459.644314612668495
@@ 1 3 -459.609881290859619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0698 %
Double Excitation Contribution : 4.9302 %
||T1||/||T2|| : 4.3912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.950004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.069184 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.044567 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.054561 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.044567 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.054561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195007
Printed all double excitations greater than 0.044408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7796 %
Double Excitation Contribution : 3.2204 %
||T1||/||T2|| : 5.4820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.694132 |
| 3 3 | 1 1 | 53 | | 0.694132 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.052945 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.052945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196753
Printed all double excitations greater than 0.035891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3142 %
Double Excitation Contribution : 4.6858 %
||T1||/||T2|| : 4.5101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.783531 |
| 2 2 | 1 1 | 43 | | 0.207885 |
| 2 2 | 2 1 | 44 | | -0.318726 |
| 3 3 | 1 1 | 53 | | 0.207885 |
| 3 3 | 2 1 | 54 | | -0.318726 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.043466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195258
Printed all double excitations greater than 0.043293
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
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 0.5089995354 13.8505819211
2 0.5668368008 15.4244139720
3 0.5801669349 15.7871453704
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.746259249330137
@@ 1 2 -459.688421983914338
@@ 1 3 -459.675091849892624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8299 %
Double Excitation Contribution (+/-): 0.2281 % / 0.9420 %
||T1||/||T2|| : 9.1903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.852287 |
| 1 1 | 2 2 | 23 | | 0.393200 |
| 1 1 | 4 2 | 25 | | 0.244767 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.022805 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.022805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3461 %
Double Excitation Contribution (+/-): 0.2418 % / 0.4121 %
||T1||/||T2|| : 12.3259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.687051 |
| 3 3 | 1 1 | 53 | | 0.687051 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1317 %
Double Excitation Contribution (+/-): 0.1654 % / 0.7029 %
||T1||/||T2|| : 10.6850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.355747 |
| 1 1 | 2 2 | 23 | | -0.409276 |
| 1 1 | 3 2 | 24 | | 0.224920 |
| 2 2 | 2 1 | 44 | | 0.559540 |
| 3 3 | 2 1 | 54 | | 0.559540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005722 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.006860 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.005653 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006056 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (-) 301 | 0.004083 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.005038 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.006100 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.006528 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.006634 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004265 |
| 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004233 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | 0.006397 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004188 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.012014 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.007009 |
| 1 1 1 1 | 8 1 2 2 | 29 22 | (-) 428 | -0.003855 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.010332 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.005185 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.006587 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004890 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004984 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005354 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006270 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.015517 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.003882 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.006004 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.006112 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004369 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.008518 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.015401 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.009697 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005542 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.008727 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.004954 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.008698 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005239 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.009058 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.003745 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.004933 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.006094 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.003818 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.005739 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004157 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004723 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | -0.003920 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.006244 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004890 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004984 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005354 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006270 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.015517 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.003882 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.006004 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.006112 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004369 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.008518 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.015401 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.009697 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005542 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.008727 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.004954 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.008698 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005239 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.009058 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.003745 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.004933 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.006094 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.003818 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.005739 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004157 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004723 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | 0.003920 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.006244 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010247 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006252 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006252 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.004713 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006226 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003847 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006226 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003847 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010247 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004719 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004238 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.004465 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004463 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.009293 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.014446 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.004622 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.004861 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.006395 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004165 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.005533 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007678 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005109 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004369 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.014446 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | -0.003920 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.006395 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007678 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | -0.003830 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.006011 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.005645 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.006011 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.005645 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008561 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | -0.008561 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004719 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004238 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.004465 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004463 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004369 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.014446 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | -0.003920 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.006395 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007678 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.009293 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.014446 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.004622 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.004861 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.006395 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004165 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.005533 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007678 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005109 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.006011 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.005645 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | -0.003830 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.006011 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.005645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.003727
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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 0.3718580735 10.1187729095
2 0.4764214992 12.9640884610
3 0.5746682251 15.6375178652
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.883400711259526
@@ 2 2 -459.778837285542181
@@ 2 3 -459.680590559699965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2452 %
Double Excitation Contribution : 3.7548 %
||T1||/||T2|| : 5.0629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.955533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.039878 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.041201 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.073382 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.053841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.196209
Printed all double excitations greater than 0.038754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4289 %
Double Excitation Contribution : 3.5711 %
||T1||/||T2|| : 5.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.909323 |
| 1 2 | 3 1 | 23 | | -0.274996 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.058988 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.043811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8621 %
Double Excitation Contribution : 4.1379 %
||T1||/||T2|| : 4.8132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.288839 |
| 1 2 | 3 1 | 23 | | 0.927537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.080279 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | -0.040722 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.049805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195818
Printed all double excitations greater than 0.040684
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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 0.3554613173 9.6725944757
2 0.4400933799 11.9755500499
3 0.5605640203 15.2537229318
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.899797467497535
@@ 2 2 -459.815165404812603
@@ 2 3 -459.694694764411622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9654 %
Double Excitation Contribution (+/-): 0.2128 % / 0.8218 %
||T1||/||T2|| : 9.7803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.931778 |
| 1 2 | 2 1 | 22 | | 0.266981 |
| 1 2 | 4 1 | 24 | | 0.210858 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.033223 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.020503 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.025701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1590 %
Double Excitation Contribution (+/-): 0.1522 % / 0.6888 %
||T1||/||T2|| : 10.8582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.280624 |
| 1 2 | 2 1 | 22 | | 0.868902 |
| 1 2 | 3 1 | 23 | | -0.353282 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.020408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9300 %
Double Excitation Contribution (+/-): 0.1986 % / 0.8714 %
||T1||/||T2|| : 9.6155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.358430 |
| 1 2 | 3 1 | 23 | | 0.916861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.027376 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | 0.021193 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.025694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020688
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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 0.3718580735 10.1187729095
2 0.4764214992 12.9640884610
3 0.5746682251 15.6375178652
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.883400711259526
@@ 3 2 -459.778837285542181
@@ 3 3 -459.680590559699965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2452 %
Double Excitation Contribution : 3.7548 %
||T1||/||T2|| : 5.0629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.955533 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.041201 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.053841 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.073382 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.039878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.196209
Printed all double excitations greater than 0.038754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4289 %
Double Excitation Contribution : 3.5711 %
||T1||/||T2|| : 5.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.909323 |
| 1 3 | 3 1 | 27 | | -0.274996 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.043811 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.058988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8621 %
Double Excitation Contribution : 4.1379 %
||T1||/||T2|| : 4.8132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.288839 |
| 1 3 | 3 1 | 27 | | 0.927537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | -0.040722 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.049805 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.080279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195818
Printed all double excitations greater than 0.040684
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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 0.3554613173 9.6725944757
2 0.4400933799 11.9755500499
3 0.5605640203 15.2537229318
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.899797467497535
@@ 3 2 -459.815165404812603
@@ 3 3 -459.694694764411622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9654 %
Double Excitation Contribution (+/-): 0.2128 % / 0.8218 %
||T1||/||T2|| : 9.7803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.931778 |
| 1 3 | 2 1 | 26 | | 0.266981 |
| 1 3 | 4 1 | 28 | | 0.210858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.025701 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.033223 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.020503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1590 %
Double Excitation Contribution (+/-): 0.1522 % / 0.6888 %
||T1||/||T2|| : 10.8582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.280624 |
| 1 3 | 2 1 | 26 | | 0.868902 |
| 1 3 | 3 1 | 27 | | -0.353282 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.020408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9300 %
Double Excitation Contribution (+/-): 0.1986 % / 0.8714 %
||T1||/||T2|| : 9.6155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.358430 |
| 1 3 | 3 1 | 27 | | 0.916861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | 0.021193 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.025694 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.027376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020688
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
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 0.6109442210 16.6246379294
2 0.6135134102 16.6945491224
3 0.6504563448 17.6998175103
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.644314563720002
@@ 4 2 -459.641745374575407
@@ 4 3 -459.604802439948969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1276 %
Double Excitation Contribution : 3.8724 %
||T1||/||T2|| : 4.9823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.691790 |
| 3 2 | 1 1 | 9 | | 0.691790 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.058072 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047459 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047459 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.058072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196089
Printed all double excitations greater than 0.039357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3006 %
Double Excitation Contribution : 3.6994 %
||T1||/||T2|| : 5.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.691678 |
| 3 2 | 1 1 | 9 | | -0.691678 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044869 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.044869 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044869 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4778 %
Double Excitation Contribution : 3.5222 %
||T1||/||T2|| : 5.2337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.692271 |
| 3 2 | 2 1 | 10 | | 0.692271 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009711 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009711 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010549 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010549 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.008629 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.008629 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.008157 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.018068 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.012949 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.013812 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.036990 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.010433 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009701 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.036990 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009701 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.021783 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.007719 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019501 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.021783 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019501 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.036990 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.021783 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009701 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019501 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.008157 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.018068 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.013812 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.012949 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.036990 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.021783 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.010433 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.007719 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009701 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019501 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.011464 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.011476 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.011464 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | -0.011476 |
| 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | 0.007884 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.015529 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.011464 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.011464 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | -0.011476 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.011476 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | 0.007884 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.015529 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | 0.007884 |
| 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | -0.007884 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.015529 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.015529 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007608 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012405 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.016148 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014143 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.024755 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | -0.007608 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012405 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.014184 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.021171 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008076 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.024755 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.016508 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.025005 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.007586 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.015598 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.017631 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.009928 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.017631 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.024755 |
| 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007608 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.016508 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012405 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.009193 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.015942 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.016508 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010433 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010948 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.007897 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.007586 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.017631 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.009574 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.014704 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010637 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.012277 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.017631 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.007916 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012084 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.016148 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.009193 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.015942 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.014143 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.024755 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010433 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012405 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.015598 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.017631 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010948 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.009574 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.014704 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010637 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.014184 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.012277 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.009928 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | -0.007608 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.007897 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.007586 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008076 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.016508 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.017631 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.025005 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.007586 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.021171 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.017631 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.017631 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.007916 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.196446
Printed all double excitations greater than 0.007507
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
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 0.5934136536 16.1476069244
2 0.6146174041 16.7245903258
3 0.6220996737 16.9281932391
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.661845131121538
@@ 4 2 -459.640641380630484
@@ 4 3 -459.633159111013242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1027 %
Double Excitation Contribution (+/-): 0.1558 % / 0.7415 %
||T1||/||T2|| : 10.5094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.700407 |
| 3 2 | 1 1 | 9 | | 0.700407 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.020908 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.020908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8785 %
Double Excitation Contribution (+/-): 0.1662 % / 0.9552 %
||T1||/||T2|| : 9.3899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.701509 |
| 3 2 | 1 1 | 9 | | -0.701509 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027599 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2555 %
Double Excitation Contribution (+/-): 0.1157 % / 0.6289 %
||T1||/||T2|| : 11.5460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.698262 |
| 3 2 | 2 1 | 10 | | 0.698262 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.018651 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.018651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017257
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.2552587847546874
Iter. 1: Coupled cluster CC3 energy : -460.2622135092570943
Iter. 2: Coupled cluster CC3 energy : -460.2625989414682408
Iter. 3: Coupled cluster CC3 energy : -460.2626762271893313
Iter. 4: Coupled cluster CC3 energy : -460.2626783955441283
Iter. 5: Coupled cluster CC3 energy : -460.2626778993669063
Iter. 6: Coupled cluster CC3 energy : -460.2626779533467243
Iter. 7: Coupled cluster CC3 energy : -460.2626779773626140
Iter. 8: Coupled cluster CC3 energy : -460.2626779733932381
CC3 energy converged to within 0.10D-07 is -460.262677973393
Final 2-norm of the CC vector function: 2.97411355D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0326459887
Total RSTAR energy: -460.2552587848
Total CC3 energy: -460.2626779734
+--------------------------------------------+
! 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: 4491
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= 0.645377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5433288439 14.7847299241
2 0.6090056579 16.5718869421
3 0.6437664769 17.5177769453
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.719349129478189
@@ 1 2 -459.653672315532390
@@ 1 3 -459.618911496461862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9703 %
Double Excitation Contribution : 6.0297 %
||T1||/||T2|| : 3.9477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.944729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.076864 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.064014 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.064014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.193877
Printed all double excitations greater than 0.049111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2955 %
Double Excitation Contribution : 3.7045 %
||T1||/||T2|| : 5.0985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.692423 |
| 3 3 | 1 1 | 53 | | 0.692423 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056939 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196261
Printed all double excitations greater than 0.038494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5267 %
Double Excitation Contribution : 5.4733 %
||T1||/||T2|| : 4.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.777876 |
| 2 2 | 1 1 | 43 | | 0.222019 |
| 2 2 | 2 1 | 44 | | -0.312767 |
| 3 3 | 1 1 | 53 | | 0.222019 |
| 3 3 | 2 1 | 54 | | -0.312767 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.014828 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.011760 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.046169 |
| 1 1 1 1 | 3 2 2 1 | 24 2 | 278 | 0.028439 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | 302 | -0.016899 |
| 1 1 1 1 | 6 2 2 1 | 27 2 | 353 | 0.011680 |
| 1 1 1 1 | 7 2 2 1 | 28 2 | 380 | -0.009818 |
| 1 1 1 1 | 2 3 2 1 | 23 3 | 256 | 0.026475 |
| 1 1 1 1 | 2 6 2 1 | 23 6 | 259 | 0.010355 |
| 1 1 1 1 | 2 7 2 1 | 23 7 | 260 | -0.012158 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.010139 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.011328 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.046433 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | 323 | -0.024696 |
| 1 1 1 1 | 7 2 2 2 | 28 23 | 401 | -0.022445 |
| 1 1 1 1 | 9 2 2 2 | 30 23 | 458 | 0.015648 |
| 1 1 1 1 | 6 4 2 2 | 27 25 | 376 | -0.014019 |
| 1 1 1 1 | 8 4 2 2 | 29 25 | 431 | -0.012014 |
| 1 1 1 1 | 8 6 2 2 | 29 27 | 433 | 0.009519 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.044756 |
| 2 1 2 1 | 5 2 1 1 | 47 2 | 1083 | -0.012722 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.015524 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.015347 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | 926 | 0.034157 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | 969 | 0.026785 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | 1013 | 0.016480 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | 1058 | -0.015732 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | 927 | -0.012508 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | 930 | 0.009886 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | 975 | 0.010725 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.044756 |
| 3 1 3 1 | 5 2 1 1 | 57 2 | 1598 | -0.012722 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.015524 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.015347 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | 1401 | 0.034157 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | 1454 | 0.026785 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | 1508 | 0.016480 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | 1563 | -0.015732 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | 1402 | -0.012508 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | 1405 | 0.009886 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | 1460 | 0.010725 |
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.019291 |
| 2 2 2 2 | 3 2 1 1 | 45 44 | 1034 | -0.014187 |
| 2 2 2 2 | 7 2 1 1 | 49 44 | 1220 | 0.010037 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.027575 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | 1475 | 0.010197 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.019291 |
| 3 3 3 3 | 3 2 1 1 | 55 54 | 1539 | -0.014187 |
| 3 3 3 3 | 7 2 1 1 | 59 54 | 1765 | 0.010037 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | 2021 | 0.018127 |
| 2 2 1 1 | 2 2 2 2 | 12 12 | 2031 | 0.013513 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | 2043 | 0.018785 |
| 2 2 1 1 | 7 2 2 2 | 17 12 | 2101 | -0.012422 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | 2186 | 0.026978 |
| 1 2 2 1 | 2 1 1 2 | 22 11 | 2195 | 0.013483 |
| 1 2 2 1 | 3 1 1 2 | 23 11 | 2217 | -0.010823 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | 2196 | 0.040160 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | 2265 | 0.011686 |
| 1 2 2 1 | 2 3 1 2 | 22 13 | 2197 | 0.022662 |
| 1 2 2 1 | 2 7 1 2 | 22 17 | 2201 | -0.009422 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | 2826 | -0.011686 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | 2205 | 0.012512 |
| 1 1 2 2 | 3 1 1 1 | 23 21 | 2227 | -0.011160 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | 2274 | 0.011027 |
| 1 1 2 2 | 2 2 1 1 | 22 22 | 2206 | 0.021868 |
| 1 1 2 2 | 4 2 1 1 | 24 22 | 2251 | 0.014053 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | 2275 | 0.044154 |
| 1 1 2 2 | 6 2 1 1 | 26 22 | 2300 | -0.017244 |
| 1 1 2 2 | 5 4 1 1 | 25 24 | 2277 | 0.014065 |
| 1 1 2 2 | 8 5 1 1 | 28 25 | 2356 | 0.009661 |
| 1 1 2 2 | 11 5 1 1 | 31 25 | 2443 | -0.009378 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | 2835 | -0.011027 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | 2836 | -0.044154 |
| 4 1 3 2 | 1 4 1 1 | 42 24 | 2838 | -0.014065 |
| 4 1 3 2 | 1 8 1 1 | 42 28 | 2842 | -0.009661 |
| 4 4 3 3 | 3 1 1 1 | 44 42 | 2941 | -0.009378 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | 3056 | 0.018127 |
| 3 3 1 1 | 2 2 2 2 | 12 12 | 3066 | 0.013513 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | 3078 | 0.018785 |
| 3 3 1 1 | 7 2 2 2 | 17 12 | 3136 | -0.012422 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | 3210 | -0.011686 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | 3315 | 0.026978 |
| 1 3 3 1 | 2 1 1 2 | 26 11 | 3324 | 0.013483 |
| 1 3 3 1 | 3 1 1 2 | 27 11 | 3350 | -0.010823 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | 3325 | 0.040160 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | 3406 | -0.011686 |
| 1 3 3 1 | 2 3 1 2 | 26 13 | 3326 | 0.022662 |
| 1 3 3 1 | 2 7 1 2 | 26 17 | 3330 | -0.009422 |
| 4 4 2 2 | 3 1 1 1 | 23 21 | 3262 | -0.009378 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | 3309 | -0.011027 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | 3334 | -0.044154 |
| 1 4 3 2 | 4 1 1 1 | 28 21 | 3387 | -0.014065 |
| 1 4 3 2 | 8 1 1 1 | 32 21 | 3505 | -0.009661 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | 3338 | 0.012512 |
| 1 1 3 3 | 3 1 1 1 | 27 25 | 3364 | -0.011160 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | 3419 | -0.011027 |
| 1 1 3 3 | 2 2 1 1 | 26 26 | 3339 | 0.021868 |
| 1 1 3 3 | 4 2 1 1 | 28 26 | 3392 | 0.014053 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | 3420 | -0.044154 |
| 1 1 3 3 | 6 2 1 1 | 30 26 | 3449 | -0.017244 |
| 1 1 3 3 | 5 4 1 1 | 29 28 | 3422 | -0.014065 |
| 1 1 3 3 | 8 5 1 1 | 32 29 | 3513 | -0.009661 |
| 1 1 3 3 | 11 5 1 1 | 35 29 | 3612 | -0.009378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.194450
Printed all double excitations greater than 0.009358
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= 0.643766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543329 14.784740
2 0.609007 16.571917
3 0.643768 17.517809
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.618910300305060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9703 %
Double Excitation Contribution : 6.0297 %
||T1||/||T2|| : 3.9477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.944729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.076864 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.064014 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.064014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.193877
Printed all double excitations greater than 0.049111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2955 %
Double Excitation Contribution : 3.7045 %
||T1||/||T2|| : 5.0985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.692423 |
| 3 3 | 1 1 | 53 | | 0.692423 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056939 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196261
Printed all double excitations greater than 0.038494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5267 %
Double Excitation Contribution : 5.4733 %
||T1||/||T2|| : 4.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.777876 |
| 2 2 | 1 1 | 43 | | 0.222019 |
| 2 2 | 2 1 | 44 | | -0.312768 |
| 3 3 | 1 1 | 53 | | 0.222019 |
| 3 3 | 2 1 | 54 | | -0.312768 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.014828 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.011760 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.046169 |
| 1 1 1 1 | 3 2 2 1 | 24 2 | 278 | 0.028439 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | 302 | -0.016899 |
| 1 1 1 1 | 6 2 2 1 | 27 2 | 353 | 0.011680 |
| 1 1 1 1 | 7 2 2 1 | 28 2 | 380 | -0.009818 |
| 1 1 1 1 | 2 3 2 1 | 23 3 | 256 | 0.026475 |
| 1 1 1 1 | 2 6 2 1 | 23 6 | 259 | 0.010355 |
| 1 1 1 1 | 2 7 2 1 | 23 7 | 260 | -0.012158 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.010139 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.011328 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.046434 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | 323 | -0.024696 |
| 1 1 1 1 | 7 2 2 2 | 28 23 | 401 | -0.022445 |
| 1 1 1 1 | 9 2 2 2 | 30 23 | 458 | 0.015648 |
| 1 1 1 1 | 6 4 2 2 | 27 25 | 376 | -0.014019 |
| 1 1 1 1 | 8 4 2 2 | 29 25 | 431 | -0.012014 |
| 1 1 1 1 | 8 6 2 2 | 29 27 | 433 | 0.009519 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.044756 |
| 2 1 2 1 | 5 2 1 1 | 47 2 | 1083 | -0.012722 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.015523 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.015347 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | 926 | 0.034157 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | 969 | 0.026785 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | 1013 | 0.016480 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | 1058 | -0.015732 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | 927 | -0.012508 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | 930 | 0.009886 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | 975 | 0.010725 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.044756 |
| 3 1 3 1 | 5 2 1 1 | 57 2 | 1598 | -0.012722 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.015523 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.015347 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | 1401 | 0.034157 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | 1454 | 0.026785 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | 1508 | 0.016480 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | 1563 | -0.015732 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | 1402 | -0.012508 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | 1405 | 0.009886 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | 1460 | 0.010725 |
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.019291 |
| 2 2 2 2 | 3 2 1 1 | 45 44 | 1034 | -0.014187 |
| 2 2 2 2 | 7 2 1 1 | 49 44 | 1220 | 0.010037 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.027575 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | 1475 | 0.010197 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.019291 |
| 3 3 3 3 | 3 2 1 1 | 55 54 | 1539 | -0.014187 |
| 3 3 3 3 | 7 2 1 1 | 59 54 | 1765 | 0.010037 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | 2021 | 0.018127 |
| 2 2 1 1 | 2 2 2 2 | 12 12 | 2031 | 0.013513 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | 2043 | 0.018785 |
| 2 2 1 1 | 7 2 2 2 | 17 12 | 2101 | -0.012422 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | 2186 | 0.026978 |
| 1 2 2 1 | 2 1 1 2 | 22 11 | 2195 | 0.013483 |
| 1 2 2 1 | 3 1 1 2 | 23 11 | 2217 | -0.010823 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | 2196 | 0.040160 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | 2265 | 0.011686 |
| 1 2 2 1 | 2 3 1 2 | 22 13 | 2197 | 0.022662 |
| 1 2 2 1 | 2 7 1 2 | 22 17 | 2201 | -0.009422 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | 2826 | -0.011686 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | 2205 | 0.012512 |
| 1 1 2 2 | 3 1 1 1 | 23 21 | 2227 | -0.011160 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | 2274 | 0.011027 |
| 1 1 2 2 | 2 2 1 1 | 22 22 | 2206 | 0.021868 |
| 1 1 2 2 | 4 2 1 1 | 24 22 | 2251 | 0.014053 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | 2275 | 0.044154 |
| 1 1 2 2 | 6 2 1 1 | 26 22 | 2300 | -0.017244 |
| 1 1 2 2 | 5 4 1 1 | 25 24 | 2277 | 0.014065 |
| 1 1 2 2 | 8 5 1 1 | 28 25 | 2356 | 0.009661 |
| 1 1 2 2 | 11 5 1 1 | 31 25 | 2443 | -0.009378 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | 2835 | -0.011027 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | 2836 | -0.044154 |
| 4 1 3 2 | 1 4 1 1 | 42 24 | 2838 | -0.014065 |
| 4 1 3 2 | 1 8 1 1 | 42 28 | 2842 | -0.009661 |
| 4 4 3 3 | 3 1 1 1 | 44 42 | 2941 | -0.009378 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | 3056 | 0.018127 |
| 3 3 1 1 | 2 2 2 2 | 12 12 | 3066 | 0.013513 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | 3078 | 0.018785 |
| 3 3 1 1 | 7 2 2 2 | 17 12 | 3136 | -0.012422 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | 3210 | -0.011686 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | 3315 | 0.026978 |
| 1 3 3 1 | 2 1 1 2 | 26 11 | 3324 | 0.013483 |
| 1 3 3 1 | 3 1 1 2 | 27 11 | 3350 | -0.010823 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | 3325 | 0.040160 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | 3406 | -0.011686 |
| 1 3 3 1 | 2 3 1 2 | 26 13 | 3326 | 0.022662 |
| 1 3 3 1 | 2 7 1 2 | 26 17 | 3330 | -0.009422 |
| 4 4 2 2 | 3 1 1 1 | 23 21 | 3262 | -0.009378 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | 3309 | -0.011027 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | 3334 | -0.044154 |
| 1 4 3 2 | 4 1 1 1 | 28 21 | 3387 | -0.014065 |
| 1 4 3 2 | 8 1 1 1 | 32 21 | 3505 | -0.009661 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | 3338 | 0.012512 |
| 1 1 3 3 | 3 1 1 1 | 27 25 | 3364 | -0.011160 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | 3419 | -0.011027 |
| 1 1 3 3 | 2 2 1 1 | 26 26 | 3339 | 0.021868 |
| 1 1 3 3 | 4 2 1 1 | 28 26 | 3392 | 0.014053 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | 3420 | -0.044154 |
| 1 1 3 3 | 6 2 1 1 | 30 26 | 3449 | -0.017244 |
| 1 1 3 3 | 5 4 1 1 | 29 28 | 3422 | -0.014065 |
| 1 1 3 3 | 8 5 1 1 | 32 29 | 3513 | -0.009661 |
| 1 1 3 3 | 11 5 1 1 | 35 29 | 3612 | -0.009378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.194450
Printed all double excitations greater than 0.009358
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= 0.609007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543367 14.785757
2 0.609049 16.573080
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.653628477804830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9870 %
Double Excitation Contribution : 6.0130 %
||T1||/||T2|| : 3.9535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.944823 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.076749 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.063846 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.063846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.193894
Printed all double excitations greater than 0.049043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3017 %
Double Excitation Contribution : 3.6983 %
||T1||/||T2|| : 5.1029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.692446 |
| 3 3 | 1 1 | 53 | | 0.692446 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056876 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196267
Printed all double excitations greater than 0.038462
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543433 14.787574
Converged root to diff. -0.000067 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.719244626836144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0175 %
Double Excitation Contribution : 5.9825 %
||T1||/||T2|| : 3.9643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.944986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.076555 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.063567 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.063567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.193925
Printed all double excitations greater than 0.048918
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
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= 0.580167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5077074065 13.8154213042
2 0.5660591438 15.4032528462
3 0.5794329043 15.7671713826
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.754970566903637
@@ 1 2 -459.696618829642773
@@ 1 3 -459.683245069100735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5940 %
Double Excitation Contribution (+/-): 0.2763 % / 1.1297 %
||T1||/||T2|| : 8.3740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.853785 |
| 1 1 | 2 2 | 23 | | 0.389005 |
| 1 1 | 4 2 | 25 | | 0.243447 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.026511 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.026511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2578 %
Double Excitation Contribution (+/-): 0.2825 % / 0.4597 %
||T1||/||T2|| : 11.5644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.687333 |
| 3 3 | 1 1 | 53 | | 0.687333 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.033069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9948 %
Double Excitation Contribution (+/-): 0.1899 % / 0.8153 %
||T1||/||T2|| : 9.9238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.354871 |
| 1 1 | 2 2 | 23 | | -0.427478 |
| 1 1 | 3 2 | 24 | | 0.230966 |
| 2 2 | 2 1 | 44 | | 0.550953 |
| 3 3 | 2 1 | 54 | | 0.550953 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.006390 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.007623 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.006063 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006559 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (-) 301 | 0.004359 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.005215 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.006916 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.007302 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.007371 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004517 |
| 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004506 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | 0.006986 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004530 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.004794 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.013619 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.007914 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.011587 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.005850 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.007024 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.005222 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.005431 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005325 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006959 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.017042 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004238 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.006570 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.006502 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004552 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.010204 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017964 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.011272 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005816 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.010155 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.005597 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.009785 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005713 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.009474 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004063 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.004978 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.006864 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004061 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.006026 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004419 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004855 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | -0.004368 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.006649 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.005222 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.005431 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005325 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006959 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.017042 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004238 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.006570 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.006502 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004552 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.010204 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017964 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.011272 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005816 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.010155 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.005597 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.009785 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005713 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.009474 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004063 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.004978 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.006864 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004061 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.006026 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004419 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004855 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | 0.004368 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.006649 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010760 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006789 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006789 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.005142 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006573 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006573 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010760 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004813 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004257 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.004621 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004566 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.010011 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.015041 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005263 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.005488 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.006615 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004337 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.005610 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007639 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005326 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004552 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.015041 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | -0.004368 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.006615 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007639 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | -0.004900 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.007030 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.006695 |
| 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | -0.004103 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.007030 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.006695 |
| 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | 0.004103 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008609 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | -0.008609 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004813 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004257 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.004621 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004566 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004552 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.015041 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | -0.004368 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.006615 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007639 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.010011 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.015041 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005263 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.005488 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.006615 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004337 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.005610 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007639 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005326 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.007030 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.006695 |
| 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | -0.004103 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | -0.004900 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.007030 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.006695 |
| 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | 0.004103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.004010
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= 0.579433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507707 13.815406
2 0.566059 15.403254
3 0.579433 15.767171
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 -459.683245069244549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5940 %
Double Excitation Contribution (+/-): 0.2763 % / 1.1297 %
||T1||/||T2|| : 8.3739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.853787 |
| 1 1 | 2 2 | 23 | | 0.389003 |
| 1 1 | 4 2 | 25 | | 0.243447 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.026511 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.026511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2578 %
Double Excitation Contribution (+/-): 0.2825 % / 0.4597 %
||T1||/||T2|| : 11.5644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.687333 |
| 3 3 | 1 1 | 53 | | 0.687333 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.033069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9948 %
Double Excitation Contribution (+/-): 0.1899 % / 0.8153 %
||T1||/||T2|| : 9.9239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.354867 |
| 1 1 | 2 2 | 23 | | -0.427480 |
| 1 1 | 3 2 | 24 | | 0.230967 |
| 2 2 | 2 1 | 44 | | 0.550953 |
| 3 3 | 2 1 | 54 | | 0.550953 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.006390 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.007623 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.006063 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006559 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (-) 301 | 0.004359 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.005215 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.006916 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.007302 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.007371 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004517 |
| 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004506 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | 0.006986 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004530 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.004794 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.013619 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.007914 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.011587 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.005850 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.007024 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.005222 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.005431 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005325 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006959 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.017042 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004238 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.006570 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.006502 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004552 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.010204 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017964 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.011272 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005816 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.010155 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.005597 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.009785 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005713 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.009474 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004063 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.004978 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.006864 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004061 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.006026 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004419 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004855 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | -0.004368 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.006649 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.005222 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.005431 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005325 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006959 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.017042 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004238 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.006570 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.006502 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004552 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.010204 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017964 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.011272 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005816 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.010155 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.005597 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.009785 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005713 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.009474 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004063 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.004978 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.006864 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004061 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.006026 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004419 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004855 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | 0.004368 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.006649 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010760 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006789 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006789 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.005142 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006573 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006573 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010760 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004813 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004257 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.004621 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004566 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.010011 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.015041 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005263 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.005488 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.006615 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004337 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.005610 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007639 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005326 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004552 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.015041 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | -0.004368 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.006615 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007639 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | -0.004900 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.007030 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.006695 |
| 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | -0.004102 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.007030 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.006695 |
| 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | 0.004102 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008609 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | -0.008609 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004813 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004257 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.004621 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004566 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004552 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.015041 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | -0.004368 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.006615 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007639 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.010011 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.015041 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005263 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.005488 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.006615 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004337 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.005610 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007639 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005326 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.007030 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.006695 |
| 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | -0.004102 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | -0.004900 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.007030 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.006695 |
| 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | 0.004102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.004010
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= 0.566059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507697 13.815140
2 0.566060 15.403284
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.696617674670904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5940 %
Double Excitation Contribution (+/-): 0.2763 % / 1.1297 %
||T1||/||T2|| : 8.3739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.853791 |
| 1 1 | 2 2 | 23 | | 0.389003 |
| 1 1 | 4 2 | 25 | | 0.243448 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.026511 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.026511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2578 %
Double Excitation Contribution (+/-): 0.2825 % / 0.4597 %
||T1||/||T2|| : 11.5645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.687336 |
| 3 3 | 1 1 | 53 | | 0.687336 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.033069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017230
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507759 13.816822
Converged root to diff. -0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.754919097526908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6004 %
Double Excitation Contribution (+/-): 0.2749 % / 1.1247 %
||T1||/||T2|| : 8.3933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.853860 |
| 1 1 | 2 2 | 23 | | 0.388960 |
| 1 1 | 4 2 | 25 | | 0.243441 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.026394 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.026394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.023661
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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= 0.574668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3697312624 10.0608994354
2 0.4748213211 12.9205453991
3 0.5724344042 15.5767325090
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.892946711000320
@@ 2 2 -459.787856652307539
@@ 2 3 -459.690243569146787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5835 %
Double Excitation Contribution : 4.4165 %
||T1||/||T2|| : 4.6522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.951978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.045338 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.044457 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.081664 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.062638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195534
Printed all double excitations greater than 0.042031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0021 %
Double Excitation Contribution : 3.9979 %
||T1||/||T2|| : 4.9003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.908012 |
| 1 2 | 3 1 | 23 | | -0.273726 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.064366 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.046905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.195961
Printed all double excitations greater than 0.039989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2132 %
Double Excitation Contribution : 4.7868 %
||T1||/||T2|| : 4.4599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.287733 |
| 1 2 | 3 1 | 23 | | 0.924414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087064 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | -0.045400 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.055926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.043757
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= 0.572434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369732 10.060926
2 0.474823 12.920598
3 0.572436 15.576773
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.690242090172092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5835 %
Double Excitation Contribution : 4.4165 %
||T1||/||T2|| : 4.6522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.951979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.045338 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.044457 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.081664 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.062638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195534
Printed all double excitations greater than 0.042031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0021 %
Double Excitation Contribution : 3.9979 %
||T1||/||T2|| : 4.9003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.908013 |
| 1 2 | 3 1 | 23 | | -0.273725 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.064366 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.046905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.195961
Printed all double excitations greater than 0.039989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2132 %
Double Excitation Contribution : 4.7868 %
||T1||/||T2|| : 4.4599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.287729 |
| 1 2 | 3 1 | 23 | | 0.924416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087064 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | -0.045400 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.055926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.043757
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= 0.474823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369829 10.063551
2 0.474930 12.923499
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= 0.474930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369829 10.063550
2 0.474930 12.923497
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.787748188102114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6103 %
Double Excitation Contribution : 4.3897 %
||T1||/||T2|| : 4.6670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.952147 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.045120 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.044341 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.081284 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.062236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0171 %
Double Excitation Contribution : 3.9829 %
||T1||/||T2|| : 4.9100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.908107 |
| 1 2 | 3 1 | 23 | | -0.273723 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.064163 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.046815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.195977
Printed all double excitations greater than 0.039914
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369929 10.066277
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369929 10.066276
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 -459.892749138245676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6362 %
Double Excitation Contribution : 4.3638 %
||T1||/||T2|| : 4.6814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.952300 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.044909 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.044229 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.080917 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.061847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041779
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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= 0.560564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3539126579 9.6304533114
2 0.4391532636 11.9499681817
3 0.5588710350 15.2076544572
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.908765315475478
@@ 2 2 -459.823524709836590
@@ 2 3 -459.703806938394166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7751 %
Double Excitation Contribution (+/-): 0.2601 % / 0.9648 %
||T1||/||T2|| : 8.9798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.931630 |
| 1 2 | 2 1 | 22 | | 0.264774 |
| 1 2 | 4 1 | 24 | | 0.210215 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.037177 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.024253 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.029860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0452 %
Double Excitation Contribution (+/-): 0.1776 % / 0.7772 %
||T1||/||T2|| : 10.1849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.276485 |
| 1 2 | 2 1 | 22 | | 0.870509 |
| 1 2 | 3 1 | 23 | | -0.351245 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7430 %
Double Excitation Contribution (+/-): 0.2395 % / 1.0175 %
||T1||/||T2|| : 8.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.357359 |
| 1 2 | 3 1 | 23 | | 0.916356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029869 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | 0.023603 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.028788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022423
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= 0.558871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353912 9.630430
2 0.439153 11.949972
3 0.558871 15.207643
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.703807375488111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7751 %
Double Excitation Contribution (+/-): 0.2601 % / 0.9648 %
||T1||/||T2|| : 8.9798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.931633 |
| 1 2 | 2 1 | 22 | | 0.264766 |
| 1 2 | 4 1 | 24 | | 0.210214 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.037177 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.024253 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.029860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0452 %
Double Excitation Contribution (+/-): 0.1776 % / 0.7772 %
||T1||/||T2|| : 10.1849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.276475 |
| 1 2 | 2 1 | 22 | | 0.870512 |
| 1 2 | 3 1 | 23 | | -0.351244 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7430 %
Double Excitation Contribution (+/-): 0.2395 % / 1.0175 %
||T1||/||T2|| : 8.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.357357 |
| 1 2 | 3 1 | 23 | | 0.916357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029869 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | 0.023603 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.028788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022423
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= 0.439153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354012 9.633168
2 0.439255 11.952724
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= 0.439255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354012 9.633169
2 0.439255 11.952723
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.823423464642701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7842 %
Double Excitation Contribution (+/-): 0.2578 % / 0.9579 %
||T1||/||T2|| : 9.0141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.931730 |
| 1 2 | 2 1 | 22 | | 0.264658 |
| 1 2 | 4 1 | 24 | | 0.210153 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.036960 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.024038 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.029632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0500 %
Double Excitation Contribution (+/-): 0.1764 % / 0.7736 %
||T1||/||T2|| : 10.2107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.276420 |
| 1 2 | 2 1 | 22 | | 0.870560 |
| 1 2 | 3 1 | 23 | | -0.351241 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019494
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354080 9.635014
Converged root to diff. -0.000068 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.908597701993699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7898 %
Double Excitation Contribution (+/-): 0.2564 % / 0.9538 %
||T1||/||T2|| : 9.0350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.931789 |
| 1 2 | 2 1 | 22 | | 0.264593 |
| 1 2 | 4 1 | 24 | | 0.210114 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.036838 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.023923 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.029507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022002
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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= 0.574668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3697312624 10.0608994354
2 0.4748213211 12.9205453991
3 0.5724344042 15.5767325090
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.892946711000320
@@ 3 2 -459.787856652307539
@@ 3 3 -459.690243569146787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5835 %
Double Excitation Contribution : 4.4165 %
||T1||/||T2|| : 4.6522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.951978 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.044457 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.062638 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.081664 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.045338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195534
Printed all double excitations greater than 0.042031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0021 %
Double Excitation Contribution : 3.9979 %
||T1||/||T2|| : 4.9003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.908012 |
| 1 3 | 3 1 | 27 | | -0.273726 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.046905 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.064366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.195961
Printed all double excitations greater than 0.039989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2132 %
Double Excitation Contribution : 4.7868 %
||T1||/||T2|| : 4.4599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.287733 |
| 1 3 | 3 1 | 27 | | 0.924414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | -0.045400 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.055926 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.043757
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= 0.572434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369732 10.060926
2 0.474823 12.920598
3 0.572436 15.576773
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.690242090172092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5835 %
Double Excitation Contribution : 4.4165 %
||T1||/||T2|| : 4.6522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.951979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.044457 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.062638 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.081664 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.045338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195534
Printed all double excitations greater than 0.042031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0021 %
Double Excitation Contribution : 3.9979 %
||T1||/||T2|| : 4.9003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.908013 |
| 1 3 | 3 1 | 27 | | -0.273725 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.046905 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.064366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.195961
Printed all double excitations greater than 0.039989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2132 %
Double Excitation Contribution : 4.7868 %
||T1||/||T2|| : 4.4599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.287729 |
| 1 3 | 3 1 | 27 | | 0.924416 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | -0.045400 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.055926 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.043757
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= 0.474823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369829 10.063551
2 0.474930 12.923499
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= 0.474930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369829 10.063550
2 0.474930 12.923497
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.787748188102114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6103 %
Double Excitation Contribution : 4.3897 %
||T1||/||T2|| : 4.6670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.952147 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.044341 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.062236 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.081284 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.045120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0171 %
Double Excitation Contribution : 3.9829 %
||T1||/||T2|| : 4.9100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.908107 |
| 1 3 | 3 1 | 27 | | -0.273723 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.046815 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.064163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.195977
Printed all double excitations greater than 0.039914
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369929 10.066277
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369929 10.066276
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 -459.892749138245676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6362 %
Double Excitation Contribution : 4.3638 %
||T1||/||T2|| : 4.6814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.952300 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.044229 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.061847 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.080917 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.044909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041779
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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= 0.560564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3539126579 9.6304533114
2 0.4391532636 11.9499681817
3 0.5588710350 15.2076544572
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.908765315475478
@@ 3 2 -459.823524709836590
@@ 3 3 -459.703806938394166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7751 %
Double Excitation Contribution (+/-): 0.2601 % / 0.9648 %
||T1||/||T2|| : 8.9798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.931630 |
| 1 3 | 2 1 | 26 | | 0.264774 |
| 1 3 | 4 1 | 28 | | 0.210215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.029860 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.037177 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.024253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0452 %
Double Excitation Contribution (+/-): 0.1776 % / 0.7772 %
||T1||/||T2|| : 10.1849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.276485 |
| 1 3 | 2 1 | 26 | | 0.870509 |
| 1 3 | 3 1 | 27 | | -0.351245 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7430 %
Double Excitation Contribution (+/-): 0.2395 % / 1.0175 %
||T1||/||T2|| : 8.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.357359 |
| 1 3 | 3 1 | 27 | | 0.916356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | 0.023603 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.028788 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022423
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= 0.558871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353912 9.630430
2 0.439153 11.949972
3 0.558871 15.207643
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.703807375488111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7751 %
Double Excitation Contribution (+/-): 0.2601 % / 0.9648 %
||T1||/||T2|| : 8.9798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.931633 |
| 1 3 | 2 1 | 26 | | 0.264766 |
| 1 3 | 4 1 | 28 | | 0.210214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.029860 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.037177 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.024253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0452 %
Double Excitation Contribution (+/-): 0.1776 % / 0.7772 %
||T1||/||T2|| : 10.1849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.276475 |
| 1 3 | 2 1 | 26 | | 0.870512 |
| 1 3 | 3 1 | 27 | | -0.351244 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7430 %
Double Excitation Contribution (+/-): 0.2395 % / 1.0175 %
||T1||/||T2|| : 8.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.357357 |
| 1 3 | 3 1 | 27 | | 0.916357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | 0.023603 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.028788 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022423
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= 0.439153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354012 9.633168
2 0.439255 11.952724
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= 0.439255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354012 9.633169
2 0.439255 11.952723
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.823423464642701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7842 %
Double Excitation Contribution (+/-): 0.2578 % / 0.9579 %
||T1||/||T2|| : 9.0141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.931730 |
| 1 3 | 2 1 | 26 | | 0.264658 |
| 1 3 | 4 1 | 28 | | 0.210153 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.029632 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.036960 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.024038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0500 %
Double Excitation Contribution (+/-): 0.1764 % / 0.7736 %
||T1||/||T2|| : 10.2107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.276420 |
| 1 3 | 2 1 | 26 | | 0.870560 |
| 1 3 | 3 1 | 27 | | -0.351241 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019494
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354080 9.635014
Converged root to diff. -0.000068 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.908597701993699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7898 %
Double Excitation Contribution (+/-): 0.2564 % / 0.9538 %
||T1||/||T2|| : 9.0350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.931789 |
| 1 3 | 2 1 | 26 | | 0.264593 |
| 1 3 | 4 1 | 28 | | 0.210114 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.029507 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.036838 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.023923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022002
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
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= 0.650456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6090003889 16.5717435659
2 0.6116894460 16.6449165333
3 0.6497331403 17.6801381154
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.653677584510319
@@ 4 2 -459.650988527357072
@@ 4 3 -459.612944833066138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5474 %
Double Excitation Contribution : 4.4526 %
||T1||/||T2|| : 4.6324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689728 |
| 3 2 | 1 1 | 9 | | 0.689728 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061195 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052254 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052254 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7422 %
Double Excitation Contribution : 4.2578 %
||T1||/||T2|| : 4.7420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689749 |
| 3 2 | 1 1 | 9 | | -0.689749 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049741 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049741 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049741 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195696
Printed all double excitations greater than 0.041269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1682 %
Double Excitation Contribution : 3.8318 %
||T1||/||T2|| : 5.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.691263 |
| 3 2 | 2 1 | 10 | | 0.691263 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009713 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009713 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010783 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010783 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.008768 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.008768 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.008631 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.019325 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.013558 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015008 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.038684 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.010705 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009878 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.038684 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009878 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.023134 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.007933 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019758 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.023134 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019758 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.038684 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.023134 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009878 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019758 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.008631 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.019325 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015008 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.013558 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.038684 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.023134 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.010705 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.007933 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009878 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019758 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.012586 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.012409 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.012586 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | -0.012409 |
| 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | 0.008293 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016032 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.012586 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.012586 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | -0.012409 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.012409 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | 0.008293 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.016032 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | 0.008293 |
| 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | -0.008293 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.016032 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016032 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012521 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.016581 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014892 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.025965 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012521 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.015025 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.022557 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008139 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.025965 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.017622 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.026609 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.008623 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.016575 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.017710 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010119 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.017710 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.025965 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.017622 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012521 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.009874 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.017100 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.017622 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010934 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.011062 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.008981 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.008623 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.017710 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.010419 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.015707 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.011313 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.013036 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.017710 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.008080 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012311 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.016581 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.009874 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.017100 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.014892 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.025965 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010934 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012521 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.016575 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.017710 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.011062 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.010419 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.015707 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.011313 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.015025 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.013036 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010119 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.008981 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.008623 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008139 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.017622 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.017710 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.026609 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.008623 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.022557 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.017710 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.017710 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.008080 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.196131
Printed all double excitations greater than 0.007830
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= 0.649733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609001 16.571761
2 0.611690 16.644930
3 0.649734 17.680154
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 -459.612944242691128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5474 %
Double Excitation Contribution : 4.4526 %
||T1||/||T2|| : 4.6324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689728 |
| 3 2 | 1 1 | 9 | | 0.689728 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061195 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052254 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052254 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7422 %
Double Excitation Contribution : 4.2578 %
||T1||/||T2|| : 4.7420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689749 |
| 3 2 | 1 1 | 9 | | -0.689749 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049741 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049741 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049741 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195696
Printed all double excitations greater than 0.041269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1682 %
Double Excitation Contribution : 3.8318 %
||T1||/||T2|| : 5.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.691263 |
| 3 2 | 2 1 | 10 | | 0.691263 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009713 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009713 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010783 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010783 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.008768 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.008768 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.008631 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.019325 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.013558 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015008 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.038684 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.010705 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009878 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.038684 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009878 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.023134 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.007933 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019758 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.023134 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019758 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.038684 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.023134 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009878 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019758 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.008631 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.019325 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015008 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.013558 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.038684 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.023134 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.010705 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.007933 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009878 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019758 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.012586 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.012409 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.012586 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | -0.012409 |
| 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | 0.008293 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016032 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.012586 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.012586 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | -0.012409 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.012409 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | 0.008293 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.016032 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | 0.008293 |
| 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | -0.008293 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.016032 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016032 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012521 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.016581 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014892 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.025965 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012521 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.015025 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.022557 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008139 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.025965 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.017622 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.026609 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.008623 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.016575 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.017710 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010119 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.017710 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.025965 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.017622 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012521 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.009874 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.017100 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.017622 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010934 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.011062 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.008981 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.008623 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.017710 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.010419 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.015707 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.011313 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.013036 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.017710 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.008080 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012311 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.016581 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.009874 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.017100 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.014892 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.025965 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010934 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012521 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.016575 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.017710 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.011062 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.010419 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.015707 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.011313 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.015025 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.013036 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010119 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.008981 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.008623 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008139 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.017622 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.017710 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.026609 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.008623 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.022557 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.017710 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.017710 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.008080 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.196131
Printed all double excitations greater than 0.007830
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= 0.611690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609047 16.573007
2 0.611728 16.645957
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 -459.650950274915090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5555 %
Double Excitation Contribution : 4.4445 %
||T1||/||T2|| : 4.6368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689758 |
| 3 2 | 1 1 | 9 | | 0.689758 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061139 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052180 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052180 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195505
Printed all double excitations greater than 0.042164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7493 %
Double Excitation Contribution : 4.2507 %
||T1||/||T2|| : 4.7461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689775 |
| 3 2 | 1 1 | 9 | | -0.689775 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049680 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049680 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049680 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195703
Printed all double excitations greater than 0.041234
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.609047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609049 16.573070
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 -459.653628849637300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5555 %
Double Excitation Contribution : 4.4445 %
||T1||/||T2|| : 4.6368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689758 |
| 3 2 | 1 1 | 9 | | 0.689758 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061139 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052180 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052180 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195505
Printed all double excitations greater than 0.042164
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
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= 0.622100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5918976727 16.1063549840
2 0.6131279683 16.6840607164
3 0.6218572585 16.9215967858
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.670780300722868
@@ 4 2 -459.649550005052902
@@ 4 3 -459.640820714856602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9644 %
Double Excitation Contribution (+/-): 0.1792 % / 0.8564 %
||T1||/||T2|| : 9.7756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.699978 |
| 3 2 | 1 1 | 9 | | 0.699978 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023328 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6918 %
Double Excitation Contribution (+/-): 0.1997 % / 1.1085 %
||T1||/||T2|| : 8.6858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.700891 |
| 3 2 | 1 1 | 9 | | -0.700891 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029326 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1827 %
Double Excitation Contribution (+/-): 0.1298 % / 0.6876 %
||T1||/||T2|| : 11.0159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.698254 |
| 3 2 | 2 1 | 10 | | 0.698254 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.019525 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.019525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018081
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= 0.621857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591898 16.106355
2 0.613128 16.684061
3 0.621857 16.921599
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 -459.640820624908315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9644 %
Double Excitation Contribution (+/-): 0.1792 % / 0.8564 %
||T1||/||T2|| : 9.7756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.699978 |
| 3 2 | 1 1 | 9 | | 0.699978 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023328 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6918 %
Double Excitation Contribution (+/-): 0.1997 % / 1.1085 %
||T1||/||T2|| : 8.6858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.700891 |
| 3 2 | 1 1 | 9 | | -0.700891 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029326 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1827 %
Double Excitation Contribution (+/-): 0.1298 % / 0.6876 %
||T1||/||T2|| : 11.0159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.698254 |
| 3 2 | 2 1 | 10 | | 0.698254 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.019525 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.019525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018081
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= 0.613128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591898 16.106373
2 0.613128 16.684063
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.649549914524641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9644 %
Double Excitation Contribution (+/-): 0.1792 % / 0.8564 %
||T1||/||T2|| : 9.7756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.699978 |
| 3 2 | 1 1 | 9 | | 0.699978 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023328 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6918 %
Double Excitation Contribution (+/-): 0.1997 % / 1.1085 %
||T1||/||T2|| : 8.6858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.700891 |
| 3 2 | 1 1 | 9 | | -0.700891 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029326 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022875
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591925 16.107095
Converged root to diff. -0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.670753116666901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9658 %
Double Excitation Contribution (+/-): 0.1790 % / 0.8553 %
||T1||/||T2|| : 9.7821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.699984 |
| 3 2 | 1 1 | 9 | | 0.699984 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023303 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020339
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0326459887
Total MP2 energy: -460.2355737550
Total CC2 energy: -460.2360461188
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5512336 | 14.99983 | 120981.796 | 96.60 |
| ^1A1 | 2 | 0.6161252 | 16.76562 | 135223.851 | 97.95 |
| ^1A1 | 3 | 0.6535071 | 17.78283 | 143428.238 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5138049 | 13.98134 | 112767.132 | 99.17 |
| ^3A1 | 2 | 0.5685150 | 15.47008 | 124774.629 | 99.52 |
| ^3A1 | 3 | 0.5841181 | 15.89466 | 128199.098 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3739067 | 10.17452 | 82063.039 | 97.15 |
| ^1B1 | 2 | 0.4808065 | 13.08341 | 105524.832 | 97.62 |
| ^1B1 | 3 | 0.5799949 | 15.78246 | 127294.171 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3572812 | 9.72212 | 78414.158 | 99.16 |
| ^3B1 | 2 | 0.4429331 | 12.05282 | 97212.579 | 99.38 |
| ^3B1 | 3 | 0.5646456 | 15.36479 | 123925.376 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3739067 | 10.17452 | 82063.039 | 97.15 |
| ^1B2 | 2 | 0.4808065 | 13.08341 | 105524.832 | 97.62 |
| ^1B2 | 3 | 0.5799949 | 15.78246 | 127294.171 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3572812 | 9.72212 | 78414.158 | 99.16 |
| ^3B2 | 2 | 0.4429331 | 12.05282 | 97212.579 | 99.38 |
| ^3B2 | 3 | 0.5646456 | 15.36479 | 123925.376 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6161254 | 16.76562 | 135223.892 | 97.53 |
| ^1A2 | 2 | 0.6190255 | 16.84454 | 135860.382 | 97.66 |
| ^1A2 | 3 | 0.6578742 | 17.90167 | 144386.698 | 97.89 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5966957 | 16.23692 | 130959.576 | 99.36 |
| ^3A2 | 2 | 0.6207782 | 16.89223 | 136245.071 | 99.26 |
| ^3A2 | 3 | 0.6263122 | 17.04282 | 137459.646 | 99.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6848124929
2 ^1A1 -459.6199209149
3 ^1A1 -459.5825389757
1 ^3A1 -459.7222412554
2 ^3A1 -459.6675310748
3 ^3A1 -459.6519280435
1 ^1B1 -459.8621393997
2 ^1B1 -459.7552396042
3 ^1B1 -459.6560511960
1 ^3B1 -459.8787649251
2 ^3B1 -459.7931130140
3 ^3B1 -459.6714005537
1 ^1B2 -459.8621393997
2 ^1B2 -459.7552396042
3 ^1B2 -459.6560511960
1 ^3B2 -459.8787649251
2 ^3B2 -459.7931130140
3 ^3B2 -459.6714005537
1 ^1A2 -459.6199207264
2 ^1A2 -459.6170206652
3 ^1A2 -459.5781719088
1 ^3A2 -459.6393503788
2 ^3A2 -459.6152678930
3 ^3A2 -459.6097338819
Total SCF energy: -460.0326459887
Total RSTAR energy: -460.2360461188
Total CCSD energy: -460.2552587848
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5457968 | 14.85189 | 119788.559 | 95.07 |
| ^1A1 | 2 | 0.6109442 | 16.62464 | 134086.746 | 96.78 |
| ^1A1 | 3 | 0.6453775 | 17.56161 | 141643.986 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5089995 | 13.85058 | 111712.484 | 98.83 |
| ^3A1 | 2 | 0.5668368 | 15.42441 | 124406.297 | 99.35 |
| ^3A1 | 3 | 0.5801669 | 15.78715 | 127331.923 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3718581 | 10.11877 | 81613.413 | 96.25 |
| ^1B1 | 2 | 0.4764215 | 12.96409 | 104562.432 | 96.43 |
| ^1B1 | 3 | 0.5746682 | 15.63752 | 126125.096 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3554613 | 9.67259 | 78014.741 | 98.97 |
| ^3B1 | 2 | 0.4400934 | 11.97555 | 96589.331 | 99.16 |
| ^3B1 | 3 | 0.5605640 | 15.25372 | 123029.581 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3718581 | 10.11877 | 81613.413 | 96.25 |
| ^1B2 | 2 | 0.4764215 | 12.96409 | 104562.432 | 96.43 |
| ^1B2 | 3 | 0.5746682 | 15.63752 | 126125.096 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3554613 | 9.67259 | 78014.741 | 98.97 |
| ^3B2 | 2 | 0.4400934 | 11.97555 | 96589.331 | 99.16 |
| ^3B2 | 3 | 0.5605640 | 15.25372 | 123029.581 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6109442 | 16.62464 | 134086.756 | 96.13 |
| ^1A2 | 2 | 0.6135134 | 16.69455 | 134650.628 | 96.30 |
| ^1A2 | 3 | 0.6504563 | 17.69982 | 142758.665 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5934137 | 16.14761 | 130239.242 | 99.10 |
| ^3A2 | 2 | 0.6146174 | 16.72459 | 134892.927 | 98.88 |
| ^3A2 | 3 | 0.6220997 | 16.92819 | 136535.095 | 99.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7094619458
2 ^1A1 -459.6443146127
3 ^1A1 -459.6098812909
1 ^3A1 -459.7462592493
2 ^3A1 -459.6884219839
3 ^3A1 -459.6750918499
1 ^1B1 -459.8834007113
2 ^1B1 -459.7788372855
3 ^1B1 -459.6805905597
1 ^3B1 -459.8997974675
2 ^3B1 -459.8151654048
3 ^3B1 -459.6946947644
1 ^1B2 -459.8834007113
2 ^1B2 -459.7788372855
3 ^1B2 -459.6805905597
1 ^3B2 -459.8997974675
2 ^3B2 -459.8151654048
3 ^3B2 -459.6946947644
1 ^1A2 -459.6443145637
2 ^1A2 -459.6417453746
3 ^1A2 -459.6048024399
1 ^3A2 -459.6618451311
2 ^3A2 -459.6406413806
3 ^3A2 -459.6331591110
Total SCF energy: -460.0326459887
Total RSTAR energy: -460.2552587848
Total CC3 energy: -460.2626779734
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5434333 | 14.78757 | 119269.832 | 94.02 |
| ^1A1 | 2 | 0.6090495 | 16.57308 | 133670.912 | 96.30 |
| ^1A1 | 3 | 0.6437677 | 17.51781 | 141290.671 | 94.53 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5077589 | 13.81682 | 111440.191 | 98.60 |
| ^3A1 | 2 | 0.5660603 | 15.40328 | 124235.874 | 99.26 |
| ^3A1 | 3 | 0.5794329 | 15.76717 | 127170.822 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3699288 | 10.06628 | 81189.994 | 95.64 |
| ^1B1 | 2 | 0.4749298 | 12.92350 | 104235.039 | 96.02 |
| ^1B1 | 3 | 0.5724359 | 15.57677 | 125635.153 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3540803 | 9.63501 | 77711.636 | 98.79 |
| ^3B1 | 2 | 0.4392545 | 11.95272 | 96405.220 | 99.05 |
| ^3B1 | 3 | 0.5588706 | 15.20764 | 122657.917 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3699288 | 10.06628 | 81189.994 | 95.64 |
| ^1B2 | 2 | 0.4749298 | 12.92350 | 104235.039 | 96.02 |
| ^1B2 | 3 | 0.5724359 | 15.57677 | 125635.153 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3540803 | 9.63501 | 77711.636 | 98.79 |
| ^3B2 | 2 | 0.4392545 | 11.95272 | 96405.220 | 99.05 |
| ^3B2 | 3 | 0.5588706 | 15.20764 | 122657.917 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6090491 | 16.57307 | 133670.831 | 95.56 |
| ^1A2 | 2 | 0.6117277 | 16.64596 | 134258.710 | 95.75 |
| ^1A2 | 3 | 0.6497337 | 17.68015 | 142600.070 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5919249 | 16.10709 | 129912.489 | 98.97 |
| ^3A2 | 2 | 0.6131281 | 16.68406 | 134566.053 | 98.69 |
| ^3A2 | 3 | 0.6218573 | 16.92160 | 136481.911 | 99.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7192446268
2 ^1A1 -459.6536284778
3 ^1A1 -459.6189103003
1 ^3A1 -459.7549190975
2 ^3A1 -459.6966176747
3 ^3A1 -459.6832450692
1 ^1B1 -459.8927491382
2 ^1B1 -459.7877481881
3 ^1B1 -459.6902420902
1 ^3B1 -459.9085977020
2 ^3B1 -459.8234234646
3 ^3B1 -459.7038073755
1 ^1B2 -459.8927491382
2 ^1B2 -459.7877481881
3 ^1B2 -459.6902420902
1 ^3B2 -459.9085977020
2 ^3B2 -459.8234234646
3 ^3B2 -459.7038073755
1 ^1A2 -459.6536288496
2 ^1A2 -459.6509502749
3 ^1A2 -459.6129442427
1 ^3A2 -459.6707531167
2 ^3A2 -459.6495499145
3 ^3A2 -459.6408206249
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 801.834 219.988
Date and time (Linux) : Thu Jan 16 08:34:40 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 22 seconds
Total wall time used in DALTON: 3 minutes 40 seconds
Date and time (Linux) : Thu Jan 16 08:34:40 2020
Host name : nazare094.cluster
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