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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:12:00 2019
Host name : nazare022.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/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
2 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=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.500
*******************************************************************
*********** 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: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 0.64297391 Isotope 1
6 : 0.00000000 0.00000000 -0.85702609 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8570260885
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6429739115
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.319851 0.000000 1.000000 0.000000
IC 4.319851 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 116989.90 MHz ( 3.902363 cm-1)
@ Nuclear repulsion energy : 32.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
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 0.00163476 0.00415515 0.01386008
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.57 seconds
Total CPU time used in HERMIT: 0.61 seconds
Total wall time used in HERMIT: 0.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.697824 -11.393157 -1.698447 -0.781376 -0.374084
-0.060011
Huckel EWMO eigenvalues for symmetry : 2
-0.799432 -0.223668
Huckel EWMO eigenvalues for symmetry : 3
-0.799432 -0.223668
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:12:00 2019
Host name : nazare022.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -111.504524211 4.29D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.982707
@ MULPOP C 0.12; O -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.156340734 1.29D+00 -6.52D-01 5 1 1 0
Virial theorem: -V/T = 1.948717
@ MULPOP C -0.28; O 0.28;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.203993243 2.32D-01 -4.77D-02 5 1 1 0
Virial theorem: -V/T = 1.964450
@ MULPOP C -0.43; O 0.43;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.207496496 8.66D-02 -3.50D-03 5 1 1 0
Virial theorem: -V/T = 1.963487
@ MULPOP C -0.42; O 0.42;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.207895695 1.87D-02 -3.99D-04 5 1 1 0
Virial theorem: -V/T = 1.964034
@ MULPOP C -0.45; O 0.45;
-----------------------------------------------------------------------------
@ 6 -112.207923375 2.40D-03 -2.77D-05 5 1 1 0
Virial theorem: -V/T = 1.963972
@ MULPOP C -0.45; O 0.45;
-----------------------------------------------------------------------------
@ 7 -112.207923992 2.98D-04 -6.18D-07 5 1 1 0
Virial theorem: -V/T = 1.963985
@ MULPOP C -0.45; O 0.45;
-----------------------------------------------------------------------------
@ 8 -112.207924002 4.19D-05 -9.73D-09 5 1 1 0
Virial theorem: -V/T = 1.963985
@ MULPOP C -0.45; O 0.45;
-----------------------------------------------------------------------------
@ 9 -112.207924002 4.95D-06 -2.06D-10 5 1 1 0
Virial theorem: -V/T = 1.963985
@ MULPOP C -0.45; O 0.45;
-----------------------------------------------------------------------------
@ 10 -112.207924002 7.84D-07 -2.53D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.207924002313 7.84D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.63432628 -11.23784700 -1.72887451 -0.82212315 -0.49988280
0.26633479 0.35677408 0.66944101 0.82516129 1.00501551
1.23572265 1.28535977 1.87439362 2.11166247 2.60313988
2.81607564 3.23699663 3.23909525 3.43809968 3.64869906
3.89433068 6.31676263 6.48990538 6.64270219 6.77578038
2 B1 -0.83846828 0.24103031 0.46956494 0.79059478 1.22075089
1.70367547 2.44431159 2.93995730 3.36126587 3.71844279
3.92684733 4.88349929 5.63283907 6.90724932 7.87650886
8.47607638
3 B2 -0.83846828 0.24103031 0.46956494 0.79059478 1.22075089
1.70367547 2.44431159 2.93995730 3.36126587 3.71844279
3.92684733 4.88349929 5.63283907 6.90724932 7.87650886
8.47607638
4 A2 0.82516129 1.87439362 3.23699663 3.43809968 6.64270219
6.77578038
E(LUMO) : 0.24103031 au (symmetry 3)
- E(HOMO) : -0.49988280 au (symmetry 1)
------------------------------------------
gap : 0.74091311 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.385 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.207924002313
@ Nuclear repulsion: 32.000000000000
@ Electronic energy: -144.207924002313
@ Final gradient norm: 0.000000783844
Date and time (Linux) : Wed Oct 9 15:12:01 2019
Host name : nazare022.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0003 0.9945 -0.0733 -0.0308 0.0151 0.1213 -0.0133
2 C :s -0.0007 -0.0017 0.5228 0.3334 0.6548 0.2910 0.2532
3 C :s -0.0003 0.0081 -0.0264 -0.0237 -0.0148 -0.3302 0.6251
4 C :s 0.0018 -0.0028 -0.1630 -0.1632 0.2845 3.6660 -2.3668
5 C :pz 0.0007 0.0340 0.6063 0.4607 -0.7386 0.1602 -0.3146
6 C :pz -0.0047 -0.0341 -0.2010 -0.1825 0.1604 0.2201 -0.4978
7 C :pz 0.0002 -0.0117 -0.1941 -0.1706 0.1206 1.6578 1.5465
8 C :dxx 0.0002 -0.0013 -0.0095 -0.0077 0.0065 -0.0470 0.0967
9 C :dyy 0.0002 -0.0013 -0.0095 -0.0077 0.0065 -0.0470 0.0967
10 C :dzz -0.0007 0.0030 0.0285 0.0175 -0.0130 -0.0374 0.0628
11 C :dxx -0.0002 -0.0004 -0.0117 -0.0083 0.0022 -0.2955 0.5730
12 C :dyy -0.0002 -0.0004 -0.0117 -0.0083 0.0022 -0.2955 0.5730
13 C :dzz -0.0012 -0.0017 0.0036 -0.0112 -0.0077 -0.1695 0.6849
14 C :fxxz 0.0006 0.0018 0.0035 0.0041 -0.0051 -0.0096 0.0323
15 C :fyyz 0.0006 0.0018 0.0035 0.0041 -0.0051 -0.0096 0.0323
16 C :fzzz 0.0001 0.0024 0.0089 0.0076 -0.0072 0.0076 0.0451
17 O :s 0.9952 -0.0110 -0.0618 -0.0330 0.0129 -0.0235 0.0439
18 O :s -0.0108 -0.0121 0.7059 -0.4920 -0.1636 -0.3287 0.0391
19 O :s 0.0091 0.0018 -0.0220 -0.0068 0.0043 0.2329 0.0648
20 O :s -0.0017 0.0151 -0.1926 -0.1169 -0.0685 -3.6010 -1.4337
21 O :pz -0.0098 -0.0116 -0.4380 -0.9367 0.1588 -0.1227 0.1289
22 O :pz 0.0072 0.0073 0.1581 0.1226 -0.0458 0.0184 -0.2584
23 O :pz 0.0033 0.0010 0.1588 0.1300 -0.0410 0.2524 -0.0683
24 O :dxx 0.0005 0.0001 -0.0010 -0.0038 0.0018 0.0233 0.0056
25 O :dyy 0.0005 0.0001 -0.0010 -0.0038 0.0018 0.0233 0.0056
26 O :dzz 0.0020 0.0026 0.0161 0.0123 -0.0080 0.0198 -0.0015
27 O :dxx 0.0026 0.0008 -0.0108 -0.0119 0.0063 0.2041 0.0494
28 O :dyy 0.0026 0.0008 -0.0108 -0.0119 0.0063 0.2041 0.0494
29 O :dzz 0.0020 -0.0005 -0.0063 -0.0081 0.0012 0.1910 0.1292
30 O :fxxz -0.0002 0.0009 -0.0023 -0.0003 -0.0021 0.0052 0.0107
31 O :fyyz -0.0002 0.0009 -0.0023 -0.0003 -0.0021 0.0052 0.0107
Orbital 8 9 10 11 12 13 14
1 C :s -0.3115 0.0000 0.1621 -0.3978 -0.2442 -0.0000 0.3363
2 C :s -1.3607 0.0000 0.7645 -1.6845 -1.7343 -0.0000 0.9648
3 C :s -0.6289 -0.0000 -0.8446 -0.8466 2.1461 0.0000 3.1885
4 C :s 1.6626 0.0000 3.0059 -1.2528 -2.0210 0.0000 -0.3286
5 C :pz -0.3425 -0.0000 0.1339 -0.5662 0.6343 0.0000 -0.9954
6 C :pz 0.5051 0.0000 -0.8345 0.2881 0.6850 -0.0000 3.2804
7 C :pz 0.5839 0.0000 1.8068 -0.8413 0.7879 0.0000 0.4884
8 C :dxx -0.0294 0.0119 -0.0813 -0.0057 0.2484 -0.0200 0.1046
9 C :dyy -0.0294 -0.0119 -0.0813 -0.0057 0.2484 0.0200 0.1046
10 C :dzz -0.0016 -0.0000 -0.0234 -0.1391 0.2776 0.0000 0.3193
11 C :dxx -0.4176 -0.4975 -0.7258 -0.8414 1.6180 0.3306 1.2721
12 C :dyy -0.4176 0.4975 -0.7258 -0.8414 1.6180 -0.3306 1.2721
13 C :dzz -0.2076 -0.0000 0.4039 0.2780 2.0616 0.0000 0.4690
14 C :fxxz -0.0324 -0.0244 0.0425 0.0470 0.0057 -0.0011 -0.2289
15 C :fyyz -0.0324 0.0244 0.0425 0.0470 0.0057 0.0011 -0.2289
16 C :fzzz 0.0153 0.0000 0.1427 0.0338 0.0322 0.0000 -0.3367
17 O :s -0.1113 -0.0000 -0.0541 -0.3744 0.0121 0.0000 0.2338
18 O :s -0.2259 -0.0000 0.2047 -1.4897 0.1095 0.0000 1.0580
19 O :s 0.0658 0.0000 0.3369 -1.4020 0.0925 0.0000 0.9263
20 O :s 0.3723 0.0000 -4.5684 10.9257 -5.5633 -0.0000 -9.2246
21 O :pz 0.1784 -0.0000 -0.0468 -0.4200 0.0123 0.0000 0.3256
22 O :pz 0.9108 0.0000 -0.0507 0.2934 -0.0642 -0.0000 -0.4833
23 O :pz -2.4216 -0.0000 -0.6966 -2.4836 1.4887 0.0000 3.6586
24 O :dxx 0.0240 -0.0116 0.0351 -0.1023 0.0117 0.0053 0.0879
25 O :dyy 0.0240 0.0116 0.0351 -0.1023 0.0117 -0.0053 0.0879
26 O :dzz -0.0017 0.0000 0.0502 -0.0765 -0.0017 0.0000 -0.0133
27 O :dxx 0.0587 -0.0126 0.2962 -1.1115 0.0820 -0.5766 1.0043
28 O :dyy 0.0587 0.0126 0.2962 -1.1115 0.0820 0.5766 1.0043
29 O :dzz 0.1924 -0.0000 0.5405 -1.1083 0.1190 0.0000 -0.4815
30 O :fxxz -0.0578 -0.0031 0.0192 -0.0158 0.0058 0.0107 0.0270
31 O :fyyz -0.0578 0.0031 0.0192 -0.0158 0.0058 -0.0107 0.0270
32 O :fzzz -0.0770 -0.0000 -0.0162 -0.0556 0.0013 0.0000 0.1609
Orbital 15
1 C :s -0.5967
2 C :s -2.4809
3 C :s -1.1242
4 C :s 1.0649
5 C :pz -0.2607
6 C :pz -1.3298
7 C :pz -0.3998
8 C :dxx -0.2460
9 C :dyy -0.2460
10 C :dzz 0.2438
11 C :dxx -0.2930
12 C :dyy -0.2930
13 C :dzz -1.1624
14 C :fxxz -0.2045
15 C :fyyz -0.2045
16 C :fzzz -0.0659
17 O :s 0.0325
18 O :s 0.1905
19 O :s 0.4905
20 O :s 2.7464
21 O :pz -1.6397
22 O :pz 1.5515
23 O :pz -0.8474
24 O :dxx 0.0491
25 O :dyy 0.0491
26 O :dzz 0.0192
27 O :dxx 0.4136
28 O :dyy 0.4136
29 O :dzz 0.5890
30 O :fxxz -0.1239
31 O :fyyz -0.1239
32 O :fzzz -0.1395
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.6276 -0.3675 0.3425 0.2214 -0.3507 -3.2059 2.7762
2 C :px -0.1205 0.4052 1.8839 -0.4340 -1.0633 7.1348 -2.0462
3 C :px -0.1717 -1.3144 -0.5237 -1.5881 -0.3754 0.6843 -0.0200
4 C :dxz 0.0510 0.0315 0.0940 -0.1369 -0.0998 0.3759 -0.0529
5 C :dxz 0.0408 -0.1005 0.1592 -1.0391 -1.9506 1.0762 1.1886
6 C :fxxx -0.0000 -0.0384 -0.1159 0.0096 0.0277 -0.4540 0.2264
7 C :fxyy -0.0000 -0.0384 -0.1159 0.0096 0.0277 -0.4540 0.2264
8 C :fxzz 0.0134 -0.0437 -0.0666 -0.1247 -0.1345 -0.1931 0.4121
9 O :px 0.8302 0.4428 -0.1710 -0.4606 0.0334 -0.0221 -0.6905
10 O :px -0.0677 -0.0964 -0.0229 -0.3373 1.9356 -0.9831 0.2155
11 O :px -0.1162 0.6274 -1.0723 2.7507 1.0769 -1.4093 -1.4205
12 O :dxz -0.0243 0.0047 -0.0197 0.0136 0.0079 0.0671 0.0007
13 O :dxz -0.0202 -0.0277 0.1288 -0.3959 -0.2818 1.0918 1.5450
14 O :fxxx 0.0015 0.0103 -0.0087 0.0425 -0.0922 0.0296 -0.0689
15 O :fxyy 0.0015 0.0103 -0.0087 0.0425 -0.0922 0.0296 -0.0689
16 O :fxzz 0.0079 0.0083 -0.0394 0.0729 -0.0655 -0.1418 -0.0542
Orbital 8 9 10 11
1 C :px 0.0000 0.1361 0.0496 0.3515
2 C :px -0.0000 0.0085 -4.4797 -4.8480
3 C :px -0.0000 0.2619 0.2152 0.4426
4 C :dxz -0.0000 -0.3906 -0.5714 -0.1071
5 C :dxz -0.0000 1.2337 -0.2761 -0.7481
6 C :fxxx -0.2016 -0.0336 0.7521 0.5443
7 C :fxyy 0.6047 -0.0336 0.7521 0.5443
8 C :fxzz 0.0000 0.8905 0.1293 0.5723
9 O :px 0.0000 1.0919 2.0584 -3.5234
10 O :px 0.0000 -2.8013 -2.3274 5.8996
11 O :px 0.0000 -0.7755 0.1073 1.0850
12 O :dxz -0.0000 0.0903 0.0103 -0.0149
13 O :dxz -0.0000 0.1203 -0.3154 -0.6108
14 O :fxxx -0.0090 0.1051 0.1979 -0.3574
15 O :fxyy 0.0271 0.1051 0.1979 -0.3574
16 O :fxzz 0.0000 0.0571 0.3585 -0.3761
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.6276 -0.3675 0.3425 0.2214 -0.3507 -3.2059 2.7762
2 C :py -0.1205 0.4052 1.8839 -0.4340 -1.0633 7.1348 -2.0462
3 C :py -0.1717 -1.3144 -0.5237 -1.5881 -0.3754 0.6843 -0.0200
4 C :dyz 0.0510 0.0315 0.0940 -0.1369 -0.0998 0.3759 -0.0529
5 C :dyz 0.0408 -0.1005 0.1592 -1.0391 -1.9506 1.0762 1.1886
6 C :fxxy -0.0000 -0.0384 -0.1159 0.0096 0.0277 -0.4540 0.2264
7 C :fyyy -0.0000 -0.0384 -0.1159 0.0096 0.0277 -0.4540 0.2264
8 C :fyzz 0.0134 -0.0437 -0.0666 -0.1247 -0.1345 -0.1931 0.4121
9 O :py 0.8302 0.4428 -0.1710 -0.4606 0.0334 -0.0221 -0.6905
10 O :py -0.0677 -0.0964 -0.0229 -0.3373 1.9356 -0.9831 0.2155
11 O :py -0.1162 0.6274 -1.0723 2.7507 1.0769 -1.4093 -1.4205
12 O :dyz -0.0243 0.0047 -0.0197 0.0136 0.0079 0.0671 0.0007
13 O :dyz -0.0202 -0.0277 0.1288 -0.3959 -0.2818 1.0918 1.5450
14 O :fxxy 0.0015 0.0103 -0.0087 0.0425 -0.0922 0.0296 -0.0689
15 O :fyyy 0.0015 0.0103 -0.0087 0.0425 -0.0922 0.0296 -0.0689
16 O :fyzz 0.0079 0.0083 -0.0394 0.0729 -0.0655 -0.1418 -0.0542
Orbital 8 9 10 11
1 C :py 0.0000 0.1361 0.0496 0.3515
2 C :py -0.0000 0.0085 -4.4797 -4.8480
3 C :py -0.0000 0.2619 0.2152 0.4426
4 C :dyz -0.0000 -0.3906 -0.5714 -0.1071
5 C :dyz -0.0000 1.2337 -0.2761 -0.7481
6 C :fxxy 0.6047 -0.0336 0.7521 0.5443
7 C :fyyy -0.2016 -0.0336 0.7521 0.5443
8 C :fyzz 0.0000 0.8905 0.1293 0.5723
9 O :py -0.0000 1.0919 2.0584 -3.5234
10 O :py 0.0000 -2.8013 -2.3274 5.8996
11 O :py 0.0000 -0.7755 0.1073 1.0850
12 O :dyz -0.0000 0.0903 0.0103 -0.0149
13 O :dyz -0.0000 0.1203 -0.3154 -0.6108
14 O :fxxy 0.0271 0.1051 0.1979 -0.3574
15 O :fyyy -0.0090 0.1051 0.1979 -0.3574
16 O :fyzz 0.0000 0.0571 0.3585 -0.3761
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0238 -0.0401 -1.0299 -0.4919 0.5956 0.4434
2 C :dxy 0.9951 0.6612 0.6169 -0.2231 -0.0164 0.3011
3 C :fxyz 0.0488 -0.0023 0.4708 -1.2476 0.6049 0.5470
4 O :dxy 0.0232 0.0105 -0.0363 -0.0459 -0.8145 0.8588
5 O :dxy 0.0253 -1.1531 -0.1677 1.0188 -0.1045 -1.0368
6 O :fxyz 0.0062 0.0214 0.1199 -0.0378 0.9383 0.9293
Total CPU time used in SIRIUS : 0.46 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:12:01 2019
Host name : nazare022.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6343
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2378
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -112.5197141357029409
Iter. 1: Coupled cluster CC2 energy : -112.5196733517697112
Iter. 2: Coupled cluster CC2 energy : -112.5213517716743041
Iter. 3: Coupled cluster CC2 energy : -112.5215387593767815
Iter. 4: Coupled cluster CC2 energy : -112.5214899429451663
Iter. 5: Coupled cluster CC2 energy : -112.5214909033066419
Iter. 6: Coupled cluster CC2 energy : -112.5214917629295570
Iter. 7: Coupled cluster CC2 energy : -112.5214917182786252
Iter. 8: Coupled cluster CC2 energy : -112.5214916903233586
Iter. 9: Coupled cluster CC2 energy : -112.5214916912989054
CC2 energy converged to within 0.10D-07 is -112.521491691299
Final 2-norm of the CC vector function: 2.25246643D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.2079240023
Total MP2 energy: -112.5197141357
Total CC2 energy: -112.5214916913
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4916392050 13.3781833008
2 0.5786452276 15.7457376099
3 0.7073493791 19.2479557267
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.029852486267444
@@ 1 2 -111.942846463684972
@@ 1 3 -111.814142312149727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8246 %
Double Excitation Contribution : 3.1754 %
||T1||/||T2|| : 5.5220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.974429 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.064211 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.071961 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.063805 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.063805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196799
Printed all double excitations greater than 0.035639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9322 %
Double Excitation Contribution : 2.0678 %
||T1||/||T2|| : 6.8819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.971143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.031001 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.084851 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.036360 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.036361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.028760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3754 %
Double Excitation Contribution : 2.6246 %
||T1||/||T2|| : 6.0910
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 | 82 | | -0.647530 |
| 2 2 | 2 1 | 83 | | 0.227315 |
| 3 3 | 1 1 | 97 | | 0.647575 |
| 3 3 | 2 1 | 98 | | -0.227322 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.038609 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.038612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.032402
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4614490340 12.5566669569
2 0.5081878230 13.8284941026
3 0.6423718071 17.4798260481
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.060042657320864
@@ 1 2 -112.013303868293448
@@ 1 3 -111.879119884217729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2516 %
Double Excitation Contribution (+/-): 0.1906 % / 0.5578 %
||T1||/||T2|| : 11.5159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.936479 |
| 1 1 | 2 3 | 56 | | -0.304607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.028175 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.018728 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | 0.019209 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.028492 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | 0.019209 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.028493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5047 %
Double Excitation Contribution (+/-): 0.1055 % / 0.3897 %
||T1||/||T2|| : 14.1743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.309147 |
| 1 1 | 2 3 | 56 | | 0.938119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031726 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.020671 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.017103 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.017102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2767 %
Double Excitation Contribution (+/-): 0.2826 % / 0.4407 %
||T1||/||T2|| : 11.7153
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 | 28 | | 0.219825 |
| 2 2 | 1 1 | 82 | | 0.597275 |
| 2 2 | 2 1 | 83 | | -0.275360 |
| 3 3 | 1 1 | 97 | | 0.597278 |
| 3 3 | 2 1 | 98 | | -0.275351 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.023404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017010
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4396335706 11.9630380003
2 0.6106580201 16.6168500047
3 0.6648092589 18.0903801709
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.081858120730345
@@ 2 2 -111.910833671239331
@@ 2 3 -111.856682432375436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7893 %
Double Excitation Contribution : 3.2107 %
||T1||/||T2|| : 5.4905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.963797 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.063788 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.076348 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.039231 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.046413 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.045058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5356 %
Double Excitation Contribution : 2.4644 %
||T1||/||T2|| : 6.2911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.954124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.042382 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057184 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.048133 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.037215 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.037348 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.035681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6374 %
Double Excitation Contribution : 4.3626 %
||T1||/||T2|| : 4.6821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.920473 |
| 2 1 | 2 2 | 17 | | -0.235467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.082805 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.052929 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.046947 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069255 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.051458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041774
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3565262286 9.7015721864
2 0.5703739642 15.5206650827
3 0.6280876013 17.0911330375
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.164965462734884
@@ 2 2 -111.951117727117094
@@ 2 3 -111.893404089960072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4829 %
Double Excitation Contribution (+/-): 0.1153 % / 0.4018 %
||T1||/||T2|| : 13.8707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.907050 |
| 2 1 | 2 3 | 32 | | -0.366712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016796 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023039 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.015898 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.018675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3374 %
Double Excitation Contribution (+/-): 0.1558 % / 0.5068 %
||T1||/||T2|| : 12.2440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.385328 |
| 2 1 | 2 3 | 32 | | 0.900690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.016385 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.017242 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.020722 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.023322 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.022454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6787 %
Double Excitation Contribution (+/-): 0.3958 % / 0.9255 %
||T1||/||T2|| : 8.6419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.896293 |
| 2 1 | 2 2 | 17 | | -0.367103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.027625 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.023339 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | -0.023968 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.026122 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.032052 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.024020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022990
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4396335706 11.9630380003
2 0.6106580201 16.6168500047
3 0.6648092589 18.0903801709
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.081858120730331
@@ 3 2 -111.910833671239331
@@ 3 3 -111.856682432375422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7893 %
Double Excitation Contribution : 3.2107 %
||T1||/||T2|| : 5.4905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.963797 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.063788 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.076348 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.039231 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.045058 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.046413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5356 %
Double Excitation Contribution : 2.4644 %
||T1||/||T2|| : 6.2911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.954124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.042382 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057184 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.037215 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.048133 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.037348 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.035681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6374 %
Double Excitation Contribution : 4.3626 %
||T1||/||T2|| : 4.6821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.920473 |
| 3 1 | 2 2 | 17 | | -0.235467 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069255 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.051458 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.082805 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.052929 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.046947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041774
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3565262286 9.7015721864
2 0.5703739642 15.5206650827
3 0.6280876013 17.0911330375
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.164965462734870
@@ 3 2 -111.951117727117094
@@ 3 3 -111.893404089960057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4829 %
Double Excitation Contribution (+/-): 0.1153 % / 0.4018 %
||T1||/||T2|| : 13.8707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.907050 |
| 3 1 | 2 3 | 32 | | -0.366712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016796 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023039 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.018675 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.015898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3374 %
Double Excitation Contribution (+/-): 0.1558 % / 0.5068 %
||T1||/||T2|| : 12.2440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.385328 |
| 3 1 | 2 3 | 32 | | 0.900690 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.016385 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.017242 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.020722 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.023322 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.022454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6787 %
Double Excitation Contribution (+/-): 0.3958 % / 0.9255 %
||T1||/||T2|| : 8.6419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.896293 |
| 3 1 | 2 2 | 17 | | -0.367103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.032052 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.024020 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.027625 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.023339 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | -0.023968 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.026122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022990
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7012679834 19.0824725298
2 0.7073491307 19.2479489657
3 0.8902230991 24.2242027815
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.820223707924100
@@ 4 2 -111.814142560611742
@@ 4 3 -111.631268592225751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3371 %
Double Excitation Contribution : 2.6629 %
||T1||/||T2|| : 6.0459
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 | 34 | | 0.639010 |
| 2 3 | 2 1 | 35 | | -0.242687 |
| 3 2 | 1 1 | 19 | | -0.638946 |
| 3 2 | 2 1 | 20 | | 0.242664 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.034110 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.034110 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.034110 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.034110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9554 %
Double Excitation Contribution : 3.0446 %
||T1||/||T2|| : 5.6431
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 | 34 | | 0.646145 |
| 2 3 | 2 1 | 35 | | -0.226827 |
| 3 2 | 1 1 | 19 | | 0.646165 |
| 3 2 | 2 1 | 20 | | -0.226834 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.034974 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.040451 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.036602 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.040449 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.036604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6450 %
Double Excitation Contribution : 3.3550 %
||T1||/||T2|| : 5.3671
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 | 34 | | 0.226522 |
| 2 3 | 2 1 | 35 | | 0.646626 |
| 3 2 | 1 1 | 19 | | 0.226535 |
| 3 2 | 2 1 | 20 | | 0.646657 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 17 2 | 95 | 0.014776 |
| 3 2 1 1 | 1 2 3 1 | 31 2 | 109 | -0.008392 |
| 3 2 1 1 | 2 2 3 1 | 32 2 | 110 | 0.008522 |
| 3 2 1 1 | 2 2 1 2 | 2 17 | 1250 | 0.014775 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1265 | -0.015492 |
| 3 2 1 1 | 2 1 1 3 | 2 31 | 2342 | -0.008392 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.014260 |
| 3 2 1 1 | 2 2 1 3 | 2 32 | 2420 | 0.008521 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.014252 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.031086 |
| 3 2 1 1 | 3 2 3 3 | 33 32 | 2451 | 0.011368 |
| 3 2 1 1 | 2 3 3 3 | 32 33 | 2528 | 0.011367 |
| 4 2 2 1 | 4 2 1 1 | 49 2 | 127 | -0.011233 |
| 4 2 2 1 | 1 2 1 2 | 46 17 | 1294 | 0.010037 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 2386 | -0.016399 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | 2387 | 0.014919 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | -0.007635 |
| 1 2 3 1 | 2 2 1 1 | 53 2 | 131 | -0.011475 |
| 1 2 3 1 | 22 2 1 1 | 73 2 | 151 | 0.008281 |
| 1 2 3 1 | 23 2 1 1 | 74 2 | 152 | -0.009626 |
| 3 1 1 2 | 2 1 1 1 | 2 46 | 3512 | 0.008279 |
| 3 1 1 2 | 2 2 1 1 | 2 47 | 3590 | -0.009626 |
| 3 1 1 2 | 2 7 2 1 | 17 52 | 3995 | 0.010036 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | 4009 | -0.016401 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | 4087 | 0.014918 |
| 3 1 1 2 | 2 10 1 1 | 2 55 | 4214 | 0.011231 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | 0.007635 |
| 3 1 1 2 | 2 14 1 1 | 2 59 | 4526 | 0.011475 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 3556 | 0.008146 |
| 4 1 2 2 | 1 7 1 1 | 46 52 | 4024 | 0.010929 |
| 1 1 3 2 | 22 7 1 1 | 73 52 | 4051 | 0.008146 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | 0.012413 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | -0.015575 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.021996 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | 8165 | 0.009472 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | -0.013980 |
| 4 1 1 1 | 2 18 1 2 | 2 45 | 8198 | 0.011036 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | 0.012270 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | -0.008041 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | 8252 | -0.010953 |
| 4 1 1 1 | 1 20 1 2 | 1 47 | 8293 | 0.011092 |
| 4 1 1 1 | 3 20 1 2 | 3 47 | 8295 | -0.009342 |
| 4 1 1 1 | 2 22 3 2 | 14 49 | 8402 | -0.016193 |
| 4 1 1 1 | 2 26 1 2 | 2 53 | 8582 | 0.008277 |
| 4 1 1 1 | 5 2 2 3 | 11 56 | 8735 | -0.008063 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.021267 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | 9830 | 0.010448 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | -0.012197 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.021993 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | 9845 | 0.009472 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | -0.013981 |
| 4 1 1 1 | 4 26 2 3 | 10 80 | 9886 | 0.018272 |
| 4 1 1 1 | 6 26 2 3 | 12 80 | 9888 | -0.027483 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.030808 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | -0.030577 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.021270 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | 8180 | 0.010448 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | -0.012196 |
| 3 1 2 1 | 7 18 1 2 | 25 45 | 8221 | 0.018272 |
| 3 1 2 1 | 9 18 1 2 | 27 45 | 8223 | -0.027483 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.034689 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | -0.032821 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.027468 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | -0.012948 |
| 3 1 2 1 | 1 26 1 3 | 19 80 | 9895 | 0.011071 |
| 3 1 2 1 | 1 27 1 3 | 19 81 | 9943 | 0.011090 |
| 3 1 2 1 | 3 27 1 3 | 21 81 | 9945 | -0.009342 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.034687 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | -0.032819 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.007555 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | 0.027470 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | -0.012948 |
| 2 1 3 1 | 1 18 1 2 | 34 45 | 8230 | 0.011071 |
| 2 1 3 1 | 1 19 1 2 | 34 46 | 8278 | 0.009625 |
| 2 1 3 1 | 3 19 1 2 | 36 46 | 8280 | -0.011169 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.030810 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | -0.030578 |
| 2 1 3 1 | 14 21 1 2 | 47 48 | 8387 | -0.013370 |
| 2 1 3 1 | 11 26 1 2 | 44 53 | 8624 | 0.007351 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | 0.012411 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.015577 |
| 2 1 3 1 | 2 25 1 3 | 35 79 | 9863 | 0.011034 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | 0.012267 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | 0.008041 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | 9917 | -0.010953 |
| 2 1 3 1 | 1 27 1 3 | 34 81 | 9958 | 0.009623 |
| 2 1 3 1 | 3 27 1 3 | 36 81 | 9960 | -0.011168 |
| 4 2 1 2 | 2 7 3 1 | 14 88 | 10274 | 0.007351 |
| 3 2 2 2 | 14 2 1 1 | 32 83 | 10052 | -0.016193 |
| 3 2 2 2 | 11 9 1 1 | 29 90 | 10385 | -0.008062 |
| 2 2 3 2 | 14 2 1 1 | 47 83 | 10067 | -0.013370 |
| 2 2 3 2 | 2 6 1 1 | 35 87 | 10247 | 0.008276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.007327
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6734531234 18.3255916870
2 0.7008553005 19.0712428566
3 0.8763254656 23.8460289366
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.848038567943817
@@ 4 2 -111.820636390833585
@@ 4 3 -111.645166225727891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2376 %
Double Excitation Contribution (+/-): 0.2071 % / 0.5553 %
||T1||/||T2|| : 11.4091
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 | 34 | | 0.625520 |
| 2 3 | 2 1 | 35 | | -0.268610 |
| 3 2 | 1 1 | 19 | | 0.625539 |
| 3 2 | 2 1 | 20 | | -0.268621 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.004616 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.004615 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.003811 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.003807 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004257 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.003865 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.003851 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.004453 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.005212 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.005658 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.007018 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.003722 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.005211 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.007018 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.003722 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.005658 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004256 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.003866 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.003851 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | 0.004454 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.007343 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.007164 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.009173 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.010846 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.015383 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.013605 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.003812 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.004278 |
| 4 1 1 1 | 1 24 3 2 | 13 51 | (-) 8497 | 0.003505 |
| 4 1 1 1 | 4 24 1 3 | 4 78 | (+) 9784 | 0.003993 |
| 4 1 1 1 | 4 24 1 3 | 4 78 | (-) 9784 | -0.003913 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.013488 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.011399 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004199 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.015385 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.013604 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.003524 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.004163 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.004090 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.004342 |
| 3 1 2 1 | 1 16 1 2 | 19 43 | (+) 8119 | 0.003993 |
| 3 1 2 1 | 1 16 1 2 | 19 43 | (-) 8119 | -0.003913 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.003989 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.004213 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.013486 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.003524 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.011250 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011400 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.004977 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.004722 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004692 |
| 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004319 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.005402 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005006 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.003496 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.008156 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.011084 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.003566 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.004839 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.006716 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.006187 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.004963 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.006673 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004192 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.003989 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.004213 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.004978 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.004721 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.005403 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005006 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.003497 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.008156 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.011084 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.003566 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.004839 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.006716 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.006187 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.004963 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.006674 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004192 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.007121 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004200 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.004163 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.004090 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.004343 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.007344 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.007165 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.009173 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.010846 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.003812 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.004278 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004692 |
| 4 2 1 2 | 1 5 3 1 | 13 86 | (-) 10177 | 0.003504 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.011249 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.007120 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.003493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0318 %
Double Excitation Contribution (+/-): 0.2458 % / 0.7224 %
||T1||/||T2|| : 10.1136
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 | 34 | | -0.644565 |
| 2 3 | 2 1 | 35 | | 0.244327 |
| 3 2 | 1 1 | 19 | | 0.644566 |
| 3 2 | 2 1 | 20 | | -0.244327 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006044 |
| 3 2 1 1 | 1 1 2 1 | 16 1 | (-) 16 | 0.003949 |
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005880 |
| 3 2 1 1 | 1 1 3 1 | 31 1 | (-) 31 | 0.005466 |
| 3 2 1 1 | 1 1 1 2 | 1 16 | (-) 1171 | 0.003948 |
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | -0.008480 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1187 | 0.005343 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | -0.005880 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1264 | 0.005343 |
| 3 2 1 1 | 1 1 1 3 | 1 31 | (+) 2341 | 0.007298 |
| 3 2 1 1 | 1 1 1 3 | 1 31 | (-) 2341 | 0.005466 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.017142 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.009672 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.005502 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.009669 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | (-) 2450 | 0.004423 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | -0.005502 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004513 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.004179 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.004700 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.004513 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.004700 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | -0.004512 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.004701 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | -0.004512 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | 0.004179 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.004701 |
| 4 1 2 2 | 4 10 1 1 | 49 55 | (-) 4261 | 0.006064 |
| 4 1 2 2 | 4 14 1 1 | 49 59 | (+) 4573 | 0.004092 |
| 1 1 3 2 | 22 1 1 1 | 73 46 | (-) 3583 | -0.006064 |
| 1 1 3 2 | 23 1 1 1 | 74 46 | (+) 3584 | -0.004092 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.007929 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.007769 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.009858 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.011655 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.019131 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.014889 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.004539 |
| 4 1 1 1 | 4 24 1 3 | 4 78 | (+) 9784 | -0.004258 |
| 4 1 1 1 | 4 24 1 3 | 4 78 | (-) 9784 | 0.004165 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.015258 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.011848 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | -0.004887 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.019133 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.014889 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.004046 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.005038 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.004641 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | -0.005062 |
| 3 1 2 1 | 1 16 1 2 | 19 43 | (+) 8119 | 0.004257 |
| 3 1 2 1 | 1 16 1 2 | 19 43 | (-) 8119 | -0.004164 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.004233 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.004428 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.015257 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.012625 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011849 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.004171 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.004216 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004970 |
| 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004445 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | -0.005721 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.005317 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.008553 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.012220 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.005062 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | 0.006739 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.006429 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.005271 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.007274 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | -0.004421 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.004232 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | -0.004428 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.004172 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.004216 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.005062 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.005721 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005318 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.008554 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.012221 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.005062 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.006739 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.006429 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.005272 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.007275 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004421 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.008195 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004888 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.004046 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.005038 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.004642 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.007930 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.007770 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.009859 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.011656 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.004539 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | 0.004971 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.012624 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | 0.008194 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | -0.004444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.003936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9692 %
Double Excitation Contribution (+/-): 0.2651 % / 0.7656 %
||T1||/||T2|| : 9.7987
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 | 34 | | 0.281226 |
| 2 3 | 2 1 | 35 | | 0.638106 |
| 3 2 | 1 1 | 19 | | 0.281241 |
| 3 2 | 2 1 | 20 | | 0.638137 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 3 1 | 31 2 | (-) 109 | 0.004922 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1187 | 0.005936 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1264 | -0.005936 |
| 3 2 1 1 | 2 1 1 3 | 2 31 | (+) 2342 | -0.004352 |
| 3 2 1 1 | 2 1 1 3 | 2 31 | (-) 2342 | -0.004921 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.011917 |
| 3 2 1 1 | 1 2 1 3 | 1 32 | (+) 2419 | 0.004352 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.011925 |
| 3 2 1 1 | 3 2 3 3 | 33 32 | (-) 2451 | -0.004070 |
| 3 2 1 1 | 2 3 3 3 | 32 33 | (-) 2528 | 0.004070 |
| 4 2 2 1 | 4 2 1 1 | 49 2 | (-) 127 | 0.004258 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.009013 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.006015 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.005647 |
| 1 2 3 1 | 2 2 1 1 | 53 2 | (-) 131 | 0.004723 |
| 1 2 3 1 | 22 2 1 1 | 73 2 | (-) 151 | -0.005260 |
| 1 2 3 1 | 23 2 1 1 | 74 2 | (-) 152 | 0.005594 |
| 3 1 1 2 | 2 1 1 1 | 2 46 | (-) 3512 | 0.005259 |
| 3 1 1 2 | 2 2 1 1 | 2 47 | (-) 3590 | -0.005594 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.009015 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.006015 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.005647 |
| 3 1 1 2 | 2 10 1 1 | 2 55 | (-) 4214 | 0.004258 |
| 3 1 1 2 | 2 14 1 1 | 2 59 | (-) 4526 | 0.004723 |
| 4 1 2 2 | 4 7 1 1 | 49 52 | (-) 4027 | 0.004378 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (+) 4258 | 0.005719 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 4258 | 0.004378 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.007754 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006989 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.008176 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.008956 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.010843 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.009043 |
| 4 1 1 1 | 2 18 1 2 | 2 45 | (+) 8198 | 0.005287 |
| 4 1 1 1 | 2 18 1 2 | 2 45 | (-) 8198 | -0.005429 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.008518 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.006426 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.005232 |
| 4 1 1 1 | 4 19 2 2 | 10 46 | (+) 8254 | -0.004533 |
| 4 1 1 1 | 1 20 1 2 | 1 47 | (+) 8293 | 0.004131 |
| 4 1 1 1 | 1 20 1 2 | 1 47 | (-) 8293 | -0.005162 |
| 4 1 1 1 | 2 20 1 2 | 2 47 | (+) 8294 | -0.006123 |
| 4 1 1 1 | 1 22 3 2 | 13 49 | (-) 8401 | -0.004200 |
| 4 1 1 1 | 2 22 3 2 | 14 49 | (-) 8402 | 0.004414 |
| 4 1 1 1 | 2 26 1 2 | 2 53 | (+) 8582 | 0.004494 |
| 4 1 1 1 | 2 26 1 2 | 2 53 | (-) 8582 | -0.004062 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.010336 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.007968 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.010840 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.009043 |
| 4 1 1 1 | 4 26 2 3 | 10 80 | (-) 9886 | -0.009041 |
| 4 1 1 1 | 6 26 2 3 | 12 80 | (+) 9888 | -0.010918 |
| 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | 0.013591 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | 0.009958 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.014375 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.013639 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.010339 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | -0.009958 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010404 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.007968 |
| 3 1 2 1 | 7 18 1 2 | 25 45 | (-) 8221 | -0.009042 |
| 3 1 2 1 | 9 18 1 2 | 27 45 | (+) 8223 | -0.010919 |
| 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | 0.013592 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.016280 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.014762 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004576 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.006717 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.014981 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.004565 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.007168 |
| 3 1 2 1 | 1 26 1 3 | 19 80 | (+) 9895 | 0.004545 |
| 3 1 2 1 | 1 26 1 3 | 19 80 | (-) 9895 | -0.005444 |
| 3 1 2 1 | 1 27 1 3 | 19 81 | (-) 9943 | -0.005161 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.016279 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.014761 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004574 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.006715 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.014978 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.004565 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.007167 |
| 2 1 3 1 | 1 18 1 2 | 34 45 | (+) 8230 | 0.004545 |
| 2 1 3 1 | 1 18 1 2 | 34 45 | (-) 8230 | -0.005444 |
| 2 1 3 1 | 1 19 1 2 | 34 46 | (-) 8278 | -0.004427 |
| 2 1 3 1 | 3 19 1 2 | 36 46 | (-) 8280 | 0.004927 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.014376 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (+) 8292 | -0.007233 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.013641 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.007752 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006987 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.008176 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.008955 |
| 2 1 3 1 | 2 25 1 3 | 35 79 | (+) 9863 | 0.005286 |
| 2 1 3 1 | 2 25 1 3 | 35 79 | (-) 9863 | -0.005428 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.008517 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.006425 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.005232 |
| 2 1 3 1 | 10 26 1 3 | 43 80 | (+) 9919 | -0.004533 |
| 2 1 3 1 | 1 27 1 3 | 34 81 | (-) 9958 | -0.004426 |
| 2 1 3 1 | 3 27 1 3 | 36 81 | (-) 9960 | 0.004927 |
| 4 2 1 2 | 2 7 3 1 | 14 88 | (+) 10274 | 0.006123 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010404 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (-) 10051 | -0.004200 |
| 3 2 2 2 | 14 2 1 1 | 32 83 | (+) 10052 | 0.007233 |
| 3 2 2 2 | 14 2 1 1 | 32 83 | (-) 10052 | 0.004413 |
| 2 2 3 2 | 14 4 1 1 | 47 85 | (+) 10163 | -0.004130 |
| 2 2 3 2 | 2 6 1 1 | 35 87 | (+) 10247 | 0.004493 |
| 2 2 3 2 | 2 6 1 1 | 35 87 | (-) 10247 | -0.004062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.004061
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -112.5214916912989054
Iter. 1: Coupled cluster CCSD energy : -112.5263369874122361
Iter. 2: Coupled cluster CCSD energy : -112.5311366463136267
Iter. 3: Coupled cluster CCSD energy : -112.5310678780176943
Iter. 4: Coupled cluster CCSD energy : -112.5310626979837281
Iter. 5: Coupled cluster CCSD energy : -112.5310694292267470
Iter. 6: Coupled cluster CCSD energy : -112.5310680536291130
Iter. 7: Coupled cluster CCSD energy : -112.5310681321903559
Iter. 8: Coupled cluster CCSD energy : -112.5310681096734982
Iter. 9: Coupled cluster CCSD energy : -112.5310680918319974
Iter. 10: Coupled cluster CCSD energy : -112.5310680856754573
CCSD energy converged to within 0.10D-07 is -112.531068085675
Final 2-norm of the CC vector function: 2.02622223D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.2079240023
Total RSTAR energy: -112.5214916913
Total CCSD energy: -112.5310680857
+--------------------------------------------+
! 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: 13665
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 0.4892953389 13.3144034598
2 0.5732194269 15.5980940607
3 0.6982452749 19.0002204470
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.041772746746034
@@ 1 2 -111.957848658822087
@@ 1 3 -111.832822810816907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4313 %
Double Excitation Contribution : 4.5687 %
||T1||/||T2|| : 4.5703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.967397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068177 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.087367 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.046587 |
| 1 1 1 1 | 7 1 3 3 | 61 55 | 1885 | -0.044128 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.073645 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.073645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195378
Printed all double excitations greater than 0.042749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4062 %
Double Excitation Contribution : 3.5938 %
||T1||/||T2|| : 5.1793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.963399 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.045921 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.112794 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.042930 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.039273 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.039273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0214 %
Double Excitation Contribution : 4.9786 %
||T1||/||T2|| : 4.3688
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 | 82 | | -0.633590 |
| 2 2 | 2 1 | 83 | | 0.237380 |
| 3 3 | 1 1 | 97 | | 0.633595 |
| 3 3 | 2 1 | 98 | | -0.237380 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.051947 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.066733 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.051947 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.066733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194958
Printed all double excitations greater than 0.044625
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.4603923446 12.5279129754
2 0.5076078844 13.8127131715
3 0.6370877090 17.3360384262
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.070675741105134
@@ 1 2 -112.023460201237185
@@ 1 3 -111.893980376633195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9727 %
Double Excitation Contribution (+/-): 0.1849 % / 0.8424 %
||T1||/||T2|| : 9.8154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.941004 |
| 1 1 | 2 3 | 56 | | -0.285973 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034058 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.022439 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.034449 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.034449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2714 %
Double Excitation Contribution (+/-): 0.0986 % / 0.6300 %
||T1||/||T2|| : 11.6728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.290535 |
| 1 1 | 2 3 | 56 | | 0.942849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039941 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.025813 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.020884 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.020884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017071
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1340 %
Double Excitation Contribution (+/-): 0.2859 % / 0.5802 %
||T1||/||T2|| : 10.6989
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 | 82 | | 0.597913 |
| 2 2 | 2 1 | 83 | | -0.281612 |
| 3 3 | 1 1 | 97 | | 0.597914 |
| 3 3 | 2 1 | 98 | | -0.281611 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.022495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018612
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.4353203206 11.8456684986
2 0.6083079721 16.5529019468
3 0.6679687831 18.1763551962
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.095747765063308
@@ 2 2 -111.922760113573531
@@ 2 3 -111.863099302611658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0704 %
Double Excitation Contribution : 4.9296 %
||T1||/||T2|| : 4.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.955617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.074220 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.098518 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.050879 |
| 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.048930 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.047476 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.056364 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.052424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195008
Printed all double excitations greater than 0.044405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2100 %
Double Excitation Contribution : 3.7900 %
||T1||/||T2|| : 5.0384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.948906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.043335 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.079772 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.063079 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.045305 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.043662 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.049046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.196173
Printed all double excitations greater than 0.038936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9421 %
Double Excitation Contribution : 5.0579 %
||T1||/||T2|| : 4.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.909689 |
| 2 1 | 2 2 | 17 | | -0.256822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.083933 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.052047 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.063240 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.047522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194877
Printed all double excitations greater than 0.044979
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.3559190996 9.6850513665
2 0.5671323520 15.4324563279
3 0.6298517861 17.1391389465
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.175148986089638
@@ 2 2 -111.963935733683783
@@ 2 3 -111.901216299591653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2510 %
Double Excitation Contribution (+/-): 0.1098 % / 0.6392 %
||T1||/||T2|| : 11.5113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.907192 |
| 2 1 | 2 3 | 32 | | -0.363378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022627 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.031409 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.017582 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.023607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9609 %
Double Excitation Contribution (+/-): 0.1575 % / 0.8816 %
||T1||/||T2|| : 9.7589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.381029 |
| 2 1 | 2 3 | 32 | | 0.901010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.020763 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.029802 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.032131 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.032962 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.021972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6088 %
Double Excitation Contribution (+/-): 0.3190 % / 1.0722 %
||T1||/||T2|| : 8.4191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.885928 |
| 2 1 | 2 2 | 17 | | -0.384053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.023867 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.030880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023590
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.4353203206 11.8456684986
2 0.6083079721 16.5529019468
3 0.6679687831 18.1763551962
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.095747765063294
@@ 3 2 -111.922760113573545
@@ 3 3 -111.863099302611644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0704 %
Double Excitation Contribution : 4.9296 %
||T1||/||T2|| : 4.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.955617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.074220 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.098518 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.050879 |
| 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.048930 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.052424 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.047476 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.056364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195008
Printed all double excitations greater than 0.044405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2100 %
Double Excitation Contribution : 3.7900 %
||T1||/||T2|| : 5.0384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.948906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.043335 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.079772 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.045305 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.063079 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.043662 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.049046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.196173
Printed all double excitations greater than 0.038936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9421 %
Double Excitation Contribution : 5.0579 %
||T1||/||T2|| : 4.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.909689 |
| 3 1 | 2 2 | 17 | | -0.256822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.063240 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.047522 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.083933 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.052047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194877
Printed all double excitations greater than 0.044979
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.3559190996 9.6850513665
2 0.5671323520 15.4324563279
3 0.6298517861 17.1391389465
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.175148986089638
@@ 3 2 -111.963935733683783
@@ 3 3 -111.901216299591653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2510 %
Double Excitation Contribution (+/-): 0.1098 % / 0.6392 %
||T1||/||T2|| : 11.5113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.907192 |
| 3 1 | 2 3 | 32 | | -0.363378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022627 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.031409 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.023607 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.017582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9609 %
Double Excitation Contribution (+/-): 0.1575 % / 0.8816 %
||T1||/||T2|| : 9.7589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.381029 |
| 3 1 | 2 3 | 32 | | 0.901010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.020763 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.029802 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.032131 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.032962 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.021972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6088 %
Double Excitation Contribution (+/-): 0.3190 % / 1.0722 %
||T1||/||T2|| : 8.4191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.885928 |
| 3 1 | 2 2 | 17 | | -0.384053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.030880 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.023867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023590
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.6972548226 18.9732688690
2 0.6982453316 19.0002219917
3 0.8812427861 23.9798360347
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.833813263111779
@@ 4 2 -111.832822754047712
@@ 4 3 -111.649825299580826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5235 %
Double Excitation Contribution : 3.4765 %
||T1||/||T2|| : 5.2692
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 | 34 | | 0.632943 |
| 2 3 | 2 1 | 35 | | -0.248002 |
| 3 2 | 1 1 | 19 | | -0.632944 |
| 3 2 | 2 1 | 20 | | 0.248003 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | 17 | -0.010220 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | 33 | -0.008701 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | 1249 | 0.010220 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.023259 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.014561 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.023259 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | 2497 | 0.008701 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.014561 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | 49 | 0.011642 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | 2387 | -0.008940 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | 0.022824 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | -0.013771 |
| 4 2 2 1 | 4 3 1 3 | 49 33 | 2545 | -0.010339 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | 53 | 0.012831 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | 73 | -0.011642 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | 0.012831 |
| 1 2 3 1 | 2 1 1 2 | 53 16 | 1223 | -0.007974 |
| 1 2 3 1 | 23 1 1 2 | 74 16 | 1244 | -0.007974 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | -0.022824 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | 0.013771 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | 2569 | 0.010339 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | 3511 | 0.011642 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | 0.022824 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | -0.013771 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | 3543 | -0.010339 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | -0.012831 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 3604 | 0.007974 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | 4087 | 0.008940 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | 4213 | 0.011642 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | 0.022824 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | -0.013771 |
| 3 1 1 2 | 3 10 3 1 | 33 55 | 4245 | -0.010339 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | 4525 | 0.012831 |
| 3 1 1 2 | 1 14 2 1 | 16 59 | 4540 | -0.007974 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | -0.013993 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.020846 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.034148 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | 0.029720 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | 0.011487 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | -0.010537 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | -0.008458 |
| 4 1 1 1 | 2 22 3 2 | 14 49 | 8402 | -0.008984 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.034148 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | -0.024683 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | 9832 | 0.007536 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.034148 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | -0.029720 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.009940 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | 0.010060 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | 0.008972 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | 0.016438 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | 7499 | -0.008458 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | 0.007772 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | 8169 | 0.010548 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.034148 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | 0.024683 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.012888 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | -0.010059 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | -0.012936 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | 8359 | 0.007931 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | 8360 | -0.009327 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | 9752 | 0.009654 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.028640 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.007502 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | 0.016438 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | 9806 | -0.015151 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | -0.017203 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | 9811 | -0.009821 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | -0.007772 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | 9849 | -0.010548 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.012889 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | 0.010060 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | 0.012936 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | -0.016438 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | 7514 | 0.008458 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | 8087 | -0.009654 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.028640 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.007502 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | 0.016438 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | 8141 | 0.015151 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | 0.017203 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | 8146 | 0.009821 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | 8182 | -0.007536 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.009940 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | -0.010059 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | -0.008972 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | 0.013993 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.020846 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | -0.011487 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | 0.010537 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | -0.008458 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | 10024 | -0.007931 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | 10025 | 0.009327 |
| 3 2 2 2 | 14 2 1 1 | 32 83 | 10052 | 0.008984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.196493
Printed all double excitations greater than 0.007458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0876 %
Double Excitation Contribution : 5.9124 %
||T1||/||T2|| : 3.9892
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 | 34 | | 0.630455 |
| 2 3 | 2 1 | 35 | | -0.236263 |
| 3 2 | 1 1 | 19 | | 0.630455 |
| 3 2 | 2 1 | 20 | | -0.236263 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.103378 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.066406 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.066406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.193997
Printed all double excitations greater than 0.048631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5972 %
Double Excitation Contribution : 6.4028 %
||T1||/||T2|| : 3.8234
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 | 34 | | 0.244717 |
| 2 3 | 2 1 | 35 | | 0.610793 |
| 3 2 | 1 1 | 19 | | 0.244691 |
| 3 2 | 2 1 | 20 | | 0.610725 |
| 4 1 | 1 3 | 13 | | -0.250133 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.064069 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.064062 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.093820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193491
Printed all double excitations greater than 0.050608
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.6692145984 18.2102555573
2 0.6908576200 18.7991921335
3 0.8691849568 23.6517258094
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.861853487228117
@@ 4 2 -111.840210465628672
@@ 4 3 -111.661883128859557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0788 %
Double Excitation Contribution (+/-): 0.1869 % / 0.7342 %
||T1||/||T2|| : 10.3711
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 | 34 | | 0.622273 |
| 2 3 | 2 1 | 35 | | -0.273158 |
| 3 2 | 1 1 | 19 | | 0.622273 |
| 3 2 | 2 1 | 20 | | -0.273158 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.004900 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.004316 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.004900 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.009325 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.006080 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.009325 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.004316 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.006080 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004074 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.005823 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005087 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.005384 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.004484 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.005178 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.005835 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.006279 |
| 1 2 3 1 | 23 1 1 2 | 74 16 | (-) 1244 | -0.003861 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.010480 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.006326 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004707 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.005835 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.010480 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.006326 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004707 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.006279 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 3604 | 0.003861 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.005384 |
| 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004074 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.005823 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.004484 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005087 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | 0.005178 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.006324 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006730 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.007339 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.009966 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.016196 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.015128 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.004396 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.006202 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.005517 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.004363 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (+) 8252 | 0.003982 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.004041 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.012308 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.010967 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.016196 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.015128 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.005011 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.005446 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005235 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004105 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005006 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.012308 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.008899 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.010967 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.006425 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006014 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.003851 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004418 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004669 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.004422 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.004730 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004468 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.009065 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.013218 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.004294 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008094 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.007627 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.007458 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.005519 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008075 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004774 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004105 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005006 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.006425 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006014 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.004422 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.004730 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004468 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.009065 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.013218 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.004294 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008094 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.007627 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.007458 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.005519 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008075 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004774 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.005800 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.005011 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.005446 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005235 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.006324 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006730 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.007339 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.009966 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.004396 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.006202 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.005517 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.004363 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (+) 9917 | 0.003982 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.004041 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.003851 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004418 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004669 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.008899 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.005800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.003839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2504 %
Double Excitation Contribution (+/-): 0.2177 % / 1.5319 %
||T1||/||T2|| : 7.4936
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 | 34 | | -0.636751 |
| 2 3 | 2 1 | 35 | | 0.253639 |
| 3 2 | 1 1 | 19 | | 0.636750 |
| 3 2 | 2 1 | 20 | | -0.253639 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.054233 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.034532 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.034532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4287 %
Double Excitation Contribution (+/-): 0.2330 % / 1.3383 %
||T1||/||T2|| : 7.9146
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 | 34 | | 0.283990 |
| 2 3 | 2 1 | 35 | | 0.633458 |
| 3 2 | 1 1 | 19 | | 0.283993 |
| 3 2 | 2 1 | 20 | | 0.633466 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.037234 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.037234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025070
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -112.5310680856754573
Iter. 1: Coupled cluster CC3 energy : -112.5407365778774817
Iter. 2: Coupled cluster CC3 energy : -112.5407845100356923
Iter. 3: Coupled cluster CC3 energy : -112.5409947829683546
Iter. 4: Coupled cluster CC3 energy : -112.5410182397583156
Iter. 5: Coupled cluster CC3 energy : -112.5410135384201595
Iter. 6: Coupled cluster CC3 energy : -112.5410141369265347
Iter. 7: Coupled cluster CC3 energy : -112.5410141010718377
Iter. 8: Coupled cluster CC3 energy : -112.5410140880821217
Iter. 9: Coupled cluster CC3 energy : -112.5410140845562950
CC3 energy converged to within 0.10D-07 is -112.541014084556
Final 2-norm of the CC vector function: 1.63836663D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.2079240023
Total RSTAR energy: -112.5310680857
Total CC3 energy: -112.5410140846
+--------------------------------------------+
! 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: 13665
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= 0.698245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4866313026 13.2419113433
2 0.5709434959 15.5361628289
3 0.6946031064 18.9011120027
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.054382781968997
@@ 1 2 -111.970070588663816
@@ 1 3 -111.846410978120090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4591 %
Double Excitation Contribution : 5.5409 %
||T1||/||T2|| : 4.1289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.962515 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.079267 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.094697 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.050389 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.083023 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.083023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.194380
Printed all double excitations greater than 0.047078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9026 %
Double Excitation Contribution : 4.0974 %
||T1||/||T2|| : 4.8380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.961987 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.048555 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.118477 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.043191 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.044406 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.044406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195860
Printed all double excitations greater than 0.040484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3851 %
Double Excitation Contribution : 6.6149 %
||T1||/||T2|| : 3.7573
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 | 82 | | -0.628433 |
| 2 2 | 2 1 | 83 | | 0.233380 |
| 3 3 | 1 1 | 97 | | 0.628433 |
| 3 3 | 2 1 | 98 | | -0.233380 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.069497 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.082950 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.069497 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.082950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.193272
Printed all double excitations greater than 0.051439
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= 0.694603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486633 13.241971
2 0.570945 15.536200
3 0.694606 18.901179
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.846408525779864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4591 %
Double Excitation Contribution : 5.5409 %
||T1||/||T2|| : 4.1289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.962515 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.079267 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.094697 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.050389 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.083023 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.083023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.194380
Printed all double excitations greater than 0.047078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9026 %
Double Excitation Contribution : 4.0974 %
||T1||/||T2|| : 4.8380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.961987 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.048556 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.118477 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.043191 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.044406 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.044406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195860
Printed all double excitations greater than 0.040484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3851 %
Double Excitation Contribution : 6.6149 %
||T1||/||T2|| : 3.7573
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 | 82 | | -0.628433 |
| 2 2 | 2 1 | 83 | | 0.233380 |
| 3 3 | 1 1 | 97 | | 0.628433 |
| 3 3 | 2 1 | 98 | | -0.233380 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.069497 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.082950 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.069497 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.082950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.193272
Printed all double excitations greater than 0.051439
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= 0.570945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486797 13.246415
2 0.571051 15.539093
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= 0.571051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486797 13.246413
2 0.571051 15.539092
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.969962943872218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5027 %
Double Excitation Contribution : 5.4973 %
||T1||/||T2|| : 4.1462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.962744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078656 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.094312 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.050227 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.082644 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.082644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.194425
Printed all double excitations greater than 0.046893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9232 %
Double Excitation Contribution : 4.0768 %
||T1||/||T2|| : 4.8507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.962067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.048426 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.118201 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.043197 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.044190 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.044190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195881
Printed all double excitations greater than 0.040382
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486901 13.249252
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486901 13.249250
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.054113076722871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5288 %
Double Excitation Contribution : 5.4712 %
||T1||/||T2|| : 4.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.962880 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078289 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.094077 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.050139 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.082412 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.082412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194452
Printed all double excitations greater than 0.046781
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.637088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4581851303 12.4678516201
2 0.5068188776 13.7912432021
3 0.6369410158 17.3320466994
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.082828954248242
@@ 1 2 -112.034195206996358
@@ 1 3 -111.904073068779155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7681 %
Double Excitation Contribution (+/-): 0.2220 % / 1.0099 %
||T1||/||T2|| : 8.9540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.940455 |
| 1 1 | 2 3 | 56 | | -0.284350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037269 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.023605 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.038570 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.038570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1468 %
Double Excitation Contribution (+/-): 0.1178 % / 0.7355 %
||T1||/||T2|| : 10.7797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.276416 |
| 1 1 | 2 3 | 56 | | 0.946625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.043623 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.026342 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.023262 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.023262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9683 %
Double Excitation Contribution (+/-): 0.3562 % / 0.6754 %
||T1||/||T2|| : 9.7944
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 | 82 | | 0.599782 |
| 2 2 | 2 1 | 83 | | -0.279906 |
| 3 3 | 1 1 | 97 | | 0.599782 |
| 3 3 | 2 1 | 98 | | -0.279906 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.026777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020314
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= 0.636941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458185 12.467852
2 0.506819 13.791243
3 0.636941 17.332043
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 -111.904073192508434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7681 %
Double Excitation Contribution (+/-): 0.2220 % / 1.0099 %
||T1||/||T2|| : 8.9540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.940456 |
| 1 1 | 2 3 | 56 | | -0.284349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037269 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.023605 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.038570 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.038570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1468 %
Double Excitation Contribution (+/-): 0.1178 % / 0.7355 %
||T1||/||T2|| : 10.7797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.276416 |
| 1 1 | 2 3 | 56 | | 0.946625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.043623 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.026342 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.023262 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.023262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9683 %
Double Excitation Contribution (+/-): 0.3562 % / 0.6754 %
||T1||/||T2|| : 9.7944
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 | 82 | | 0.599782 |
| 2 2 | 2 1 | 83 | | -0.279906 |
| 3 3 | 1 1 | 97 | | 0.599782 |
| 3 3 | 2 1 | 98 | | -0.279906 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.026777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020314
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= 0.506819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458332 12.471836
2 0.506881 13.792921
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.034133566196445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7760 %
Double Excitation Contribution (+/-): 0.2206 % / 1.0034 %
||T1||/||T2|| : 8.9834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.940464 |
| 1 1 | 2 3 | 56 | | -0.284460 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037093 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.023559 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.038416 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.038416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1517 %
Double Excitation Contribution (+/-): 0.1170 % / 0.7314 %
||T1||/||T2|| : 10.8111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.277072 |
| 1 1 | 2 3 | 56 | | 0.946459 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.043439 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.026325 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.023175 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.023175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018421
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458382 12.473219
Converged root to diff. -0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.082631720693314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7784 %
Double Excitation Contribution (+/-): 0.2202 % / 1.0014 %
||T1||/||T2|| : 8.9923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.940483 |
| 1 1 | 2 3 | 56 | | -0.284436 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037044 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.023548 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.038372 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.038372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022105
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.667969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4332610103 11.7896318157
2 0.6064201689 16.5015322089
3 0.6667864419 18.1441820558
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.107753074209427
@@ 2 2 -111.934593915645323
@@ 2 3 -111.874227642681916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2128 %
Double Excitation Contribution : 5.7872 %
||T1||/||T2|| : 4.0348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.951804 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084984 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105403 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.053834 |
| 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.049483 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.053633 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.063311 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.059343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194127
Printed all double excitations greater than 0.048113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4483 %
Double Excitation Contribution : 4.5517 %
||T1||/||T2|| : 4.5793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.946292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052039 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089859 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.070213 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.050946 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.048658 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.052056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4141 %
Double Excitation Contribution : 6.5859 %
||T1||/||T2|| : 3.7662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.901946 |
| 2 1 | 2 2 | 17 | | -0.257289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.101285 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.058658 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.053128 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.078353 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.053991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.193302
Printed all double excitations greater than 0.051326
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= 0.666786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433262 11.789664
2 0.606421 16.501568
3 0.666785 18.144152
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 -111.874228743510244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2128 %
Double Excitation Contribution : 5.7872 %
||T1||/||T2|| : 4.0348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.951804 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084984 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105403 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.053834 |
| 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.049483 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.053633 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.063311 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.059343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194127
Printed all double excitations greater than 0.048113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4483 %
Double Excitation Contribution : 4.5517 %
||T1||/||T2|| : 4.5793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.946292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052039 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089859 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.070213 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.050946 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.048658 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.052056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4141 %
Double Excitation Contribution : 6.5859 %
||T1||/||T2|| : 3.7662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.901945 |
| 2 1 | 2 2 | 17 | | -0.257288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.101285 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.058658 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.053128 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.078353 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.053991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.193302
Printed all double excitations greater than 0.051326
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= 0.606421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433334 11.791631
2 0.606501 16.503723
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.934513414114804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2293 %
Double Excitation Contribution : 5.7707 %
||T1||/||T2|| : 4.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.951887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084720 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105251 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.053783 |
| 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.049482 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.053553 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.063189 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.059216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194144
Printed all double excitations greater than 0.048045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4632 %
Double Excitation Contribution : 4.5368 %
||T1||/||T2|| : 4.5872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.946362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.051802 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089638 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.070110 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.050857 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.048535 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.052002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042599
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433530 11.796947
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433530 11.796942
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 -112.107484429984581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2730 %
Double Excitation Contribution : 5.7270 %
||T1||/||T2|| : 4.0572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.952113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084040 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.104869 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.053653 |
| 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.049480 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.053303 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.062867 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.058885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194189
Printed all double excitations greater than 0.047862
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.629852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3549719346 9.6592776955
2 0.5656541655 15.3922328286
3 0.6293881076 17.1265216142
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.186042149980636
@@ 2 2 -111.975359919011439
@@ 2 3 -111.911625976916042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1314 %
Double Excitation Contribution (+/-): 0.1259 % / 0.7428 %
||T1||/||T2|| : 10.6828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.907526 |
| 2 1 | 2 3 | 32 | | -0.361356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025708 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.033515 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.019507 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7712 %
Double Excitation Contribution (+/-): 0.1879 % / 1.0409 %
||T1||/||T2|| : 8.9654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.379063 |
| 2 1 | 2 3 | 32 | | 0.900895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.023219 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.033731 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036209 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035052 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.023349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2056 %
Double Excitation Contribution (+/-): 0.4202 % / 1.3742 %
||T1||/||T2|| : 7.3979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.883909 |
| 2 1 | 2 2 | 17 | | -0.382199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029256 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | -0.027867 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.027520 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.038006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026791
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= 0.629388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354972 9.659284
2 0.565654 15.392235
3 0.629387 17.126487
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.911627253721051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1314 %
Double Excitation Contribution (+/-): 0.1259 % / 0.7428 %
||T1||/||T2|| : 10.6828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.907526 |
| 2 1 | 2 3 | 32 | | -0.361356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025708 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.033515 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.019507 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7712 %
Double Excitation Contribution (+/-): 0.1879 % / 1.0409 %
||T1||/||T2|| : 8.9654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.379062 |
| 2 1 | 2 3 | 32 | | 0.900895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.023219 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.033731 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036209 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035052 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.023349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2056 %
Double Excitation Contribution (+/-): 0.4202 % / 1.3742 %
||T1||/||T2|| : 7.3979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.883909 |
| 2 1 | 2 2 | 17 | | -0.382199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029256 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | -0.027867 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.027520 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.038006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026791
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= 0.565654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355036 9.661022
2 0.565718 15.393980
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.975295711787382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1331 %
Double Excitation Contribution (+/-): 0.1256 % / 0.7412 %
||T1||/||T2|| : 10.6937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.907537 |
| 2 1 | 2 3 | 32 | | -0.361358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025649 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.033473 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.019474 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7743 %
Double Excitation Contribution (+/-): 0.1873 % / 1.0384 %
||T1||/||T2|| : 8.9770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.379001 |
| 2 1 | 2 3 | 32 | | 0.900939 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.023185 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.033667 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036145 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035016 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.023333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022142
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355233 9.666393
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355233 9.666390
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.185780762129781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1395 %
Double Excitation Contribution (+/-): 0.1249 % / 0.7356 %
||T1||/||T2|| : 10.7336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.907589 |
| 2 1 | 2 3 | 32 | | -0.361329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025425 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.033322 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.019366 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018553
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.667969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4332610103 11.7896318157
2 0.6064201689 16.5015322089
3 0.6667864419 18.1441820558
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.107753074209413
@@ 3 2 -111.934593915645365
@@ 3 3 -111.874227642681902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2128 %
Double Excitation Contribution : 5.7872 %
||T1||/||T2|| : 4.0348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.951804 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084984 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105403 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.053834 |
| 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.049483 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.059343 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.053633 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.063311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194127
Printed all double excitations greater than 0.048113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4483 %
Double Excitation Contribution : 4.5517 %
||T1||/||T2|| : 4.5793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.946292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052039 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089859 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.050946 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.070213 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.048658 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.052056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4141 %
Double Excitation Contribution : 6.5859 %
||T1||/||T2|| : 3.7662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.901946 |
| 3 1 | 2 2 | 17 | | -0.257289 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.078353 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.053991 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.101285 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.058658 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.053128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.193302
Printed all double excitations greater than 0.051326
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= 0.666786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433262 11.789664
2 0.606421 16.501568
3 0.666785 18.144152
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 -111.874228743510230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2128 %
Double Excitation Contribution : 5.7872 %
||T1||/||T2|| : 4.0348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.951804 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084984 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105403 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.053834 |
| 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.049483 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.059343 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.053633 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.063311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194127
Printed all double excitations greater than 0.048113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4483 %
Double Excitation Contribution : 4.5517 %
||T1||/||T2|| : 4.5793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.946292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052039 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089859 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.050946 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.070213 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.048658 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.052056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4141 %
Double Excitation Contribution : 6.5859 %
||T1||/||T2|| : 3.7662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.901945 |
| 3 1 | 2 2 | 17 | | -0.257288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.078353 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.053991 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.101285 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.058658 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.053128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.193302
Printed all double excitations greater than 0.051326
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= 0.606421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433334 11.791631
2 0.606501 16.503723
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.934513414114846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2293 %
Double Excitation Contribution : 5.7707 %
||T1||/||T2|| : 4.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.951887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084720 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105251 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.053783 |
| 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.049482 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.059216 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.053553 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.063189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194144
Printed all double excitations greater than 0.048045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4632 %
Double Excitation Contribution : 4.5368 %
||T1||/||T2|| : 4.5872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.946362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.051802 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089638 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.050857 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.070110 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.048535 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.052002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042599
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433530 11.796947
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433530 11.796942
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 -112.107484429984552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2730 %
Double Excitation Contribution : 5.7270 %
||T1||/||T2|| : 4.0572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.952113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084040 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.104869 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.053653 |
| 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.049480 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.058885 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.053303 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.062867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194189
Printed all double excitations greater than 0.047862
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.629852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3549719346 9.6592776955
2 0.5656541655 15.3922328286
3 0.6293881076 17.1265216142
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.186042149980622
@@ 3 2 -111.975359919011467
@@ 3 3 -111.911625976916028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1314 %
Double Excitation Contribution (+/-): 0.1259 % / 0.7428 %
||T1||/||T2|| : 10.6828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.907526 |
| 3 1 | 2 3 | 32 | | -0.361356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025708 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.033515 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026520 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.019507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7712 %
Double Excitation Contribution (+/-): 0.1879 % / 1.0409 %
||T1||/||T2|| : 8.9654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.379063 |
| 3 1 | 2 3 | 32 | | 0.900895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.023219 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.033731 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036209 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035052 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.023349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2056 %
Double Excitation Contribution (+/-): 0.4202 % / 1.3742 %
||T1||/||T2|| : 7.3979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.883909 |
| 3 1 | 2 2 | 17 | | -0.382199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.038006 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029256 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | -0.027867 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.027520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026791
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= 0.629388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354972 9.659284
2 0.565654 15.392235
3 0.629387 17.126487
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.911627253721036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1314 %
Double Excitation Contribution (+/-): 0.1259 % / 0.7428 %
||T1||/||T2|| : 10.6828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.907526 |
| 3 1 | 2 3 | 32 | | -0.361356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025708 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.033515 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026520 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.019507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7712 %
Double Excitation Contribution (+/-): 0.1879 % / 1.0409 %
||T1||/||T2|| : 8.9654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.379062 |
| 3 1 | 2 3 | 32 | | 0.900895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.023219 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.033731 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036209 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035052 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.023349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2056 %
Double Excitation Contribution (+/-): 0.4202 % / 1.3742 %
||T1||/||T2|| : 7.3979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.883909 |
| 3 1 | 2 2 | 17 | | -0.382199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.038006 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029256 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | -0.027867 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.027520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026791
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= 0.565654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355036 9.661022
2 0.565718 15.393980
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.975295711787396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1331 %
Double Excitation Contribution (+/-): 0.1256 % / 0.7412 %
||T1||/||T2|| : 10.6937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.907537 |
| 3 1 | 2 3 | 32 | | -0.361358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025649 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.033473 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026480 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.019474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7743 %
Double Excitation Contribution (+/-): 0.1873 % / 1.0384 %
||T1||/||T2|| : 8.9770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.379001 |
| 3 1 | 2 3 | 32 | | 0.900939 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.023185 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.033667 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036145 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035016 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.023333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022142
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355233 9.666393
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355233 9.666390
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.185780762129767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1395 %
Double Excitation Contribution (+/-): 0.1249 % / 0.7356 %
||T1||/||T2|| : 10.7336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.907589 |
| 3 1 | 2 3 | 32 | | -0.361329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025425 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.033322 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026330 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.019366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018553
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.881243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6942840596 18.8924302977
2 0.6952697083 18.9192511628
3 0.8752497442 23.8167570685
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.846730024917747
@@ 4 2 -111.845744376231664
@@ 4 3 -111.665764340379752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7870 %
Double Excitation Contribution : 8.2130 %
||T1||/||T2|| : 3.3430
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 | 34 | | 0.622979 |
| 2 3 | 2 1 | 35 | | -0.231397 |
| 3 2 | 1 1 | 19 | | 0.622979 |
| 3 2 | 2 1 | 20 | | -0.231397 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.140925 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.083536 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.083536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191611
Printed all double excitations greater than 0.057317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7892 %
Double Excitation Contribution : 4.2108 %
||T1||/||T2|| : 4.7695
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 | 34 | | 0.631409 |
| 2 3 | 2 1 | 35 | | -0.244616 |
| 3 2 | 1 1 | 19 | | -0.631410 |
| 3 2 | 2 1 | 20 | | 0.244617 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | 17 | -0.011611 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | 33 | -0.009065 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | 1249 | 0.011611 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.026011 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.016742 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.026011 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | 2497 | 0.009065 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.016742 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | 49 | 0.012611 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | 2387 | -0.010646 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | 0.025187 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | -0.014924 |
| 4 2 2 1 | 4 3 1 3 | 49 33 | 2545 | -0.011023 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | 53 | 0.013360 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | 73 | -0.012611 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | 0.013360 |
| 1 2 3 1 | 2 1 1 2 | 53 16 | 1223 | -0.008378 |
| 1 2 3 1 | 23 1 1 2 | 74 16 | 1244 | -0.008378 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | -0.025187 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | 0.014924 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | 2569 | 0.011023 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | 3511 | 0.012611 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | 0.025187 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | -0.014924 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | 3543 | -0.011023 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | -0.013360 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 3604 | 0.008378 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | 4087 | 0.010646 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | 4213 | 0.012611 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | 0.025187 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | -0.014924 |
| 3 1 1 2 | 3 10 3 1 | 33 55 | 4245 | -0.011023 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | 4525 | 0.013360 |
| 3 1 1 2 | 1 14 2 1 | 16 59 | 4540 | -0.008378 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | -0.016826 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.024130 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.040605 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | 0.032643 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | 0.013122 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | -0.010950 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | -0.009173 |
| 4 1 1 1 | 2 22 3 2 | 14 49 | 8402 | -0.009860 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.040605 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | -0.027546 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.040605 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | -0.032643 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.011382 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | 0.010902 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | 0.009596 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | 0.018168 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | 7499 | -0.009173 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | 0.008388 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | 8169 | 0.010774 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.040605 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | 0.027546 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.014413 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | -0.010902 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | -0.013723 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | 8359 | 0.008914 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | 8360 | -0.009915 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | 9752 | 0.010229 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.035354 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.008566 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | 0.018168 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | 9806 | -0.016757 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | -0.019043 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | 9811 | -0.010088 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | -0.008388 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | 9849 | -0.010774 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.014413 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | 0.010902 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | 0.013723 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | -0.018168 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | 7514 | 0.009173 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | 8087 | -0.010229 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.035354 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.008566 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | 0.018168 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | 8141 | 0.016757 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | 0.019043 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | 8146 | 0.010088 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.011382 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | -0.010902 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | -0.009596 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | 0.016826 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.024130 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | -0.013122 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | 0.010950 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | -0.009173 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | 10024 | -0.008914 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | 10025 | 0.009915 |
| 3 2 2 2 | 14 2 1 1 | 32 83 | 10052 | 0.009860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195744
Printed all double excitations greater than 0.008208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0507 %
Double Excitation Contribution : 18.9493 %
||T1||/||T2|| : 2.0681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.250087 |
| 2 3 | 2 1 | 35 | | 0.483727 |
| 3 2 | 1 1 | 19 | | 0.250087 |
| 3 2 | 2 1 | 20 | | 0.483728 |
| 4 1 | 1 3 | 13 | | -0.460491 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.238082 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.165915 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.165915 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.127031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.180056
Printed all double excitations greater than 0.087062
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= 0.875250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694296 18.892743
2 0.695275 18.919394
3 0.875273 23.817399
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.665740747941996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7931 %
Double Excitation Contribution : 8.2069 %
||T1||/||T2|| : 3.3444
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 | 34 | | 0.623001 |
| 2 3 | 2 1 | 35 | | -0.231407 |
| 3 2 | 1 1 | 19 | | 0.623001 |
| 3 2 | 2 1 | 20 | | -0.231407 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.140824 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.083491 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.083491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191617
Printed all double excitations greater than 0.057295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7907 %
Double Excitation Contribution : 4.2093 %
||T1||/||T2|| : 4.7704
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 | 34 | | 0.631420 |
| 2 3 | 2 1 | 35 | | -0.244608 |
| 3 2 | 1 1 | 19 | | -0.631420 |
| 3 2 | 2 1 | 20 | | 0.244608 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | 17 | -0.011608 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | 33 | -0.009064 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | 1249 | 0.011608 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.025999 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.016735 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.025999 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | 2497 | 0.009064 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.016735 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | 49 | 0.012609 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | 2387 | -0.010640 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | 0.025183 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | -0.014923 |
| 4 2 2 1 | 4 3 1 3 | 49 33 | 2545 | -0.011023 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | 53 | 0.013359 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | 73 | -0.012609 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | 0.013359 |
| 1 2 3 1 | 2 1 1 2 | 53 16 | 1223 | -0.008377 |
| 1 2 3 1 | 23 1 1 2 | 74 16 | 1244 | -0.008377 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | -0.025183 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | 0.014923 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | 2569 | 0.011023 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | 3511 | 0.012609 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | 0.025183 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | -0.014923 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | 3543 | -0.011023 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | -0.013359 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 3604 | 0.008377 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | 4087 | 0.010640 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | 4213 | 0.012609 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | 0.025183 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | -0.014923 |
| 3 1 1 2 | 3 10 3 1 | 33 55 | 4245 | -0.011023 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | 4525 | 0.013359 |
| 3 1 1 2 | 1 14 2 1 | 16 59 | 4540 | -0.008377 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | -0.016818 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.024121 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.040596 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | 0.032639 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | 0.013116 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | -0.010946 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | -0.009175 |
| 4 1 1 1 | 2 22 3 2 | 14 49 | 8402 | -0.009862 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.040596 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | -0.027540 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.040596 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | -0.032639 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.011383 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | 0.010901 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | 0.009594 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | 0.018167 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | 7499 | -0.009175 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | 0.008385 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | 8169 | 0.010773 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.040596 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | 0.027540 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.014412 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | -0.010901 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | -0.013722 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | 8359 | 0.008911 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | 8360 | -0.009908 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | 9752 | 0.010226 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.035337 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.008566 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | 0.018167 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | 9806 | -0.016754 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | -0.019040 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | 9811 | -0.010087 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | -0.008385 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | 9849 | -0.010773 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.014412 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | 0.010901 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | 0.013722 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | -0.018167 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | 7514 | 0.009175 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | 8087 | -0.010226 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.035337 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.008566 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | 0.018167 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | 8141 | 0.016754 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | 0.019040 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | 8146 | 0.010087 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.011383 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | -0.010901 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | -0.009594 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | 0.016818 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.024121 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | -0.013116 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | 0.010946 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | -0.009175 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | 10024 | -0.008911 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | 10025 | 0.009908 |
| 3 2 2 2 | 14 2 1 1 | 32 83 | 10052 | 0.009862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.008207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1340 %
Double Excitation Contribution : 18.8660 %
||T1||/||T2|| : 2.0738
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 | 34 | | 0.250115 |
| 2 3 | 2 1 | 35 | | 0.484524 |
| 3 2 | 1 1 | 19 | | 0.250116 |
| 3 2 | 2 1 | 20 | | 0.484524 |
| 4 1 | 1 3 | 13 | | -0.459678 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.237070 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.165493 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.165493 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.126955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.180149
Printed all double excitations greater than 0.086870
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= 0.695275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694608 18.901256
2 0.695398 18.922732
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= 0.695398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694608 18.901252
2 0.695398 18.922731
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.845616495817367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9676 %
Double Excitation Contribution : 8.0324 %
||T1||/||T2|| : 3.3837
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 | 34 | | 0.623623 |
| 2 3 | 2 1 | 35 | | -0.231660 |
| 3 2 | 1 1 | 19 | | 0.623623 |
| 3 2 | 2 1 | 20 | | -0.231660 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.137893 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.082300 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.082300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.191799
Printed all double excitations greater than 0.056683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8351 %
Double Excitation Contribution : 4.1649 %
||T1||/||T2|| : 4.7969
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 | 34 | | 0.631598 |
| 2 3 | 2 1 | 35 | | -0.244630 |
| 3 2 | 1 1 | 19 | | -0.631598 |
| 3 2 | 2 1 | 20 | | 0.244630 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | 17 | -0.011548 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | 33 | -0.009050 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | 1249 | 0.011548 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.025802 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.016598 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.025802 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | 2497 | 0.009050 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.016598 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | 49 | 0.012572 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | 2387 | -0.010542 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | 0.025059 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | -0.014867 |
| 4 2 2 1 | 4 3 1 3 | 49 33 | 2545 | -0.010995 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | 53 | 0.013346 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | 73 | -0.012572 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | 0.013346 |
| 1 2 3 1 | 2 1 1 2 | 53 16 | 1223 | -0.008363 |
| 1 2 3 1 | 23 1 1 2 | 74 16 | 1244 | -0.008363 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | -0.025059 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | 0.014867 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | 2569 | 0.010995 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | 3511 | 0.012572 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | 0.025059 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | -0.014867 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | 3543 | -0.010995 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | -0.013346 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 3604 | 0.008363 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | 4087 | 0.010542 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | 4213 | 0.012572 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | 0.025059 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | -0.014867 |
| 3 1 1 2 | 3 10 3 1 | 33 55 | 4245 | -0.010995 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | 4525 | 0.013346 |
| 3 1 1 2 | 1 14 2 1 | 16 59 | 4540 | -0.008363 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | -0.016596 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.023936 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.040188 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | 0.032498 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | 0.013010 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | -0.010897 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | -0.009137 |
| 4 1 1 1 | 2 22 3 2 | 14 49 | 8402 | -0.009819 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.040188 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | -0.027406 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.040188 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | -0.032498 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.011292 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | 0.010856 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | 0.009566 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | 0.018071 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | 7499 | -0.009137 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | 0.008368 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | 8169 | 0.010770 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.040188 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | 0.027406 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.014315 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | -0.010856 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | -0.013684 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | 8359 | 0.008854 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | 8360 | -0.009868 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | 9752 | 0.010209 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.034868 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.008501 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | 0.018071 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | 9806 | -0.016668 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | -0.018960 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | 9811 | -0.010086 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | -0.008368 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | 9849 | -0.010770 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.014315 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | 0.010856 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | 0.013684 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | -0.018071 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | 7514 | 0.009137 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | 8087 | -0.010209 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.034868 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.008501 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | 0.018071 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | 8141 | 0.016668 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | 0.018960 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | 8146 | 0.010086 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.011292 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | -0.010856 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | -0.009566 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | 0.016596 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.023936 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | -0.013010 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | 0.010897 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | -0.009137 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | 10024 | -0.008854 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | 10025 | 0.009868 |
| 3 2 2 2 | 14 2 1 1 | 32 83 | 10052 | 0.009819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195791
Printed all double excitations greater than 0.008163
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.694608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694609 18.901278
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.846404881233767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9676 %
Double Excitation Contribution : 8.0324 %
||T1||/||T2|| : 3.3837
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 | 34 | | 0.623623 |
| 2 3 | 2 1 | 35 | | -0.231660 |
| 3 2 | 1 1 | 19 | | 0.623623 |
| 3 2 | 2 1 | 20 | | -0.231660 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.137893 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.082300 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.082300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.191799
Printed all double excitations greater than 0.056683
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.869185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6684315892 18.1889487927
2 0.6866536682 18.6847967852
3 0.8666991373 23.5840832202
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.872582495322561
@@ 4 2 -111.854360416334629
@@ 4 3 -111.674314947232730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8833 %
Double Excitation Contribution (+/-): 0.2302 % / 0.8865 %
||T1||/||T2|| : 9.4101
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 | 34 | | 0.623143 |
| 2 3 | 2 1 | 35 | | -0.269851 |
| 3 2 | 1 1 | 19 | | 0.623143 |
| 3 2 | 2 1 | 20 | | -0.269851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005565 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.004505 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005565 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010402 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.007013 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010402 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.004505 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.007013 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004249 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004477 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.006269 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005634 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.005881 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.004800 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.005365 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006339 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.006571 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.011632 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.006864 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.005054 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006339 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.011632 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.006864 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.005054 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.006571 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.005881 |
| 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004477 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004249 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.006269 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.004800 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005634 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | 0.005365 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.007807 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.007961 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.008655 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.011493 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.019236 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016590 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.004960 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.007050 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.005749 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.004742 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.004337 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014831 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012184 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.019236 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016590 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.005691 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.006003 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005604 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004247 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005131 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014831 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010000 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012184 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.007228 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006418 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004294 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004931 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004969 |
| 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004229 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.004814 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005000 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.005186 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.011328 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.016289 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.004828 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008995 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.008295 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008222 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006137 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008953 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004919 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004247 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005131 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.007228 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006418 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.004814 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005000 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.005186 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.011328 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.016289 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.004828 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008995 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.008295 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008222 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006137 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008953 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004919 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006314 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.005691 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.006003 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005604 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.007807 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.007961 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.008655 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.011493 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.004960 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.007050 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.005749 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.004742 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.004337 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004294 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004931 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004969 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010000 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006314 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.004227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5072 %
Double Excitation Contribution (+/-): 0.2728 % / 2.2200 %
||T1||/||T2|| : 6.2543
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 | 34 | | -0.635007 |
| 2 3 | 2 1 | 35 | | 0.250607 |
| 3 2 | 1 1 | 19 | | 0.635007 |
| 3 2 | 2 1 | 20 | | -0.250607 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.075743 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.044319 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.044319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8461 %
Double Excitation Contribution (+/-): 0.3033 % / 1.8506 %
||T1||/||T2|| : 6.7400
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 | 34 | | 0.280156 |
| 2 3 | 2 1 | 35 | | 0.632875 |
| 3 2 | 1 1 | 19 | | 0.280158 |
| 3 2 | 2 1 | 20 | | 0.632880 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.047496 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.047496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197834
Printed all double excitations greater than 0.029352
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= 0.866699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.668429 18.188887
2 0.686653 18.684770
3 0.866695 23.583978
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.674318800763999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8833 %
Double Excitation Contribution (+/-): 0.2302 % / 0.8865 %
||T1||/||T2|| : 9.4100
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 | 34 | | 0.623144 |
| 2 3 | 2 1 | 35 | | -0.269849 |
| 3 2 | 1 1 | 19 | | 0.623144 |
| 3 2 | 2 1 | 20 | | -0.269849 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005565 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.004505 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005565 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010402 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.007013 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010402 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.004505 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.007013 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004249 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004477 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.006269 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005634 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.005881 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.004800 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.005365 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006339 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.006571 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.011632 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.006864 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.005054 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006339 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.011632 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.006864 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.005054 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.006571 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.005881 |
| 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004477 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004249 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.006269 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.004800 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005634 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | 0.005365 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.007807 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.007961 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.008655 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.011493 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.019236 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016590 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.004960 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.007050 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.005749 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.004742 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.004337 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014831 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012184 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.019236 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016590 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.005691 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.006003 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005604 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004247 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005131 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014831 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010000 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012184 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.007228 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006418 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004294 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004931 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004969 |
| 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004229 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.004814 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005000 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.005186 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.011328 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.016289 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.004828 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008995 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.008295 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008222 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006137 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008953 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004919 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004247 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005131 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.007228 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006418 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.004814 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005000 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.005186 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.011328 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.016289 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.004828 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008995 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.008295 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008222 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006137 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008953 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004919 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006314 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.005691 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.006003 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005604 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.007807 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.007961 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.008655 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.011493 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.004960 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.007050 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.005749 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.004742 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.004337 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004294 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004931 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004969 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010000 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006314 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.004227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5072 %
Double Excitation Contribution (+/-): 0.2728 % / 2.2200 %
||T1||/||T2|| : 6.2543
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 | 34 | | -0.635007 |
| 2 3 | 2 1 | 35 | | 0.250607 |
| 3 2 | 1 1 | 19 | | 0.635007 |
| 3 2 | 2 1 | 20 | | -0.250607 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.075743 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.044319 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.044319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8461 %
Double Excitation Contribution (+/-): 0.3033 % / 1.8506 %
||T1||/||T2|| : 6.7400
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 | 34 | | 0.280150 |
| 2 3 | 2 1 | 35 | | 0.632877 |
| 3 2 | 1 1 | 19 | | 0.280152 |
| 3 2 | 2 1 | 20 | | 0.632882 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.047496 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.047496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197834
Printed all double excitations greater than 0.029352
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= 0.686653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.668500 18.190816
2 0.686994 18.694070
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= 0.686994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.668500 18.190823
2 0.686995 18.694073
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.854019511491188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8952 %
Double Excitation Contribution (+/-): 0.2275 % / 0.8773 %
||T1||/||T2|| : 9.4611
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 | 34 | | 0.623189 |
| 2 3 | 2 1 | 35 | | -0.269884 |
| 3 2 | 1 1 | 19 | | 0.623189 |
| 3 2 | 2 1 | 20 | | -0.269884 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005536 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.004496 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005536 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010323 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.006954 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010323 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.004496 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.006954 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004232 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004459 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.006247 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005608 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.005849 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.004786 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.005359 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006319 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.006562 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.011574 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.006840 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.005042 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006319 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.011574 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.006840 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.005042 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.006562 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.005849 |
| 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004459 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004232 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.006247 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.004786 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005608 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | 0.005359 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.007690 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.007866 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.008578 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.011408 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.019047 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016521 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.004923 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.006986 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.005734 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.004724 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.004320 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014661 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012125 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.019047 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016521 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.005649 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.005973 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005587 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004245 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005129 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014661 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.009946 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012125 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.007181 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006400 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004269 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004895 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004953 |
| 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004210 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.004800 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.004992 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.005137 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.011157 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.016065 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.004797 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008947 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.008259 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008179 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006111 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008913 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004917 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004245 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005129 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.007181 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006400 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.004800 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.004992 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.005137 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.011157 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.016065 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.004797 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008947 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.008259 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008179 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006111 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008913 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004917 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006295 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.005649 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.005973 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005587 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.007690 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.007866 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.008578 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.011408 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.004923 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.006986 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.005734 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.004724 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.004320 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004269 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004895 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004953 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.009946 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006295 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.004204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5651 %
Double Excitation Contribution (+/-): 0.2693 % / 2.1656 %
||T1||/||T2|| : 6.3301
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 | 34 | | -0.635191 |
| 2 3 | 2 1 | 35 | | 0.250743 |
| 3 2 | 1 1 | 19 | | 0.635191 |
| 3 2 | 2 1 | 20 | | -0.250743 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.074019 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.043641 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.043641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197550
Printed all double excitations greater than 0.031208
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.668500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.668508 18.191022
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.872506307415193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8961 %
Double Excitation Contribution (+/-): 0.2273 % / 0.8766 %
||T1||/||T2|| : 9.4652
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 | 34 | | 0.623191 |
| 2 3 | 2 1 | 35 | | -0.269894 |
| 3 2 | 1 1 | 19 | | 0.623191 |
| 3 2 | 2 1 | 20 | | -0.269894 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005532 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.004496 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005532 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010316 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.006950 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010316 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.004496 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.006950 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004229 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004458 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.006246 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005607 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.005848 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.004785 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.005358 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006317 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.006561 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.011571 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.006839 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.005042 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006317 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.011571 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.006839 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.005042 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.006561 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.005848 |
| 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004458 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004229 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.006246 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.004785 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005607 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | 0.005358 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.007682 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.007858 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.008569 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.011398 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.019032 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016515 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.004920 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.006983 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.005733 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.004724 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.004319 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014647 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012119 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.019032 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016515 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.005649 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.005971 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005587 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004246 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005129 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014647 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.009936 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012119 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.007181 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006399 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004267 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004893 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004949 |
| 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004205 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.004796 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.004990 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.005135 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.011149 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.016053 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.004795 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008944 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.008256 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008176 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006107 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008909 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004917 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004246 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005129 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.007181 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006399 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.004796 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.004990 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.005135 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.011149 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.016053 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.004795 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008944 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.008256 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008176 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006107 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008909 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004917 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006291 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.005649 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.005971 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005587 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.007682 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.007858 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.008569 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.011398 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.004920 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.006983 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.005733 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.004724 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.004319 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004267 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004893 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004949 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.009936 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006291 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.004203
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.2079240023
Total MP2 energy: -112.5197141357
Total CC2 energy: -112.5214916913
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4916392 | 13.37818 | 107902.332 | 96.82 |
| ^1A1 | 2 | 0.5786452 | 15.74574 | 126997.947 | 97.93 |
| ^1A1 | 3 | 0.7073494 | 19.24796 | 155245.243 | 97.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4614490 | 12.55667 | 101276.356 | 99.25 |
| ^3A1 | 2 | 0.5081878 | 13.82849 | 111534.334 | 99.50 |
| ^3A1 | 3 | 0.6423718 | 17.47983 | 140984.314 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4396336 | 11.96304 | 96488.415 | 96.79 |
| ^1B1 | 2 | 0.6106580 | 16.61685 | 134023.943 | 97.54 |
| ^1B1 | 3 | 0.6648093 | 18.09038 | 145908.766 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3565262 | 9.70157 | 78248.462 | 99.48 |
| ^3B1 | 2 | 0.5703740 | 15.52067 | 125182.614 | 99.34 |
| ^3B1 | 3 | 0.6280876 | 17.09113 | 137849.293 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4396336 | 11.96304 | 96488.415 | 96.79 |
| ^1B2 | 2 | 0.6106580 | 16.61685 | 134023.943 | 97.54 |
| ^1B2 | 3 | 0.6648093 | 18.09038 | 145908.766 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3565262 | 9.70157 | 78248.462 | 99.48 |
| ^3B2 | 2 | 0.5703740 | 15.52067 | 125182.614 | 99.34 |
| ^3B2 | 3 | 0.6280876 | 17.09113 | 137849.293 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7012680 | 19.08247 | 153910.531 | 97.34 |
| ^1A2 | 2 | 0.7073491 | 19.24795 | 155245.188 | 96.96 |
| ^1A2 | 3 | 0.8902231 | 24.22420 | 195381.385 | 96.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6734531 | 18.32559 | 147805.875 | 99.24 |
| ^3A2 | 2 | 0.7008553 | 19.07124 | 153819.957 | 99.03 |
| ^3A2 | 3 | 0.8763255 | 23.84603 | 192331.207 | 98.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.0298524863
2 ^1A1 -111.9428464637
3 ^1A1 -111.8141423121
1 ^3A1 -112.0600426573
2 ^3A1 -112.0133038683
3 ^3A1 -111.8791198842
1 ^1B1 -112.0818581207
2 ^1B1 -111.9108336712
3 ^1B1 -111.8566824324
1 ^3B1 -112.1649654627
2 ^3B1 -111.9511177271
3 ^3B1 -111.8934040900
1 ^1B2 -112.0818581207
2 ^1B2 -111.9108336712
3 ^1B2 -111.8566824324
1 ^3B2 -112.1649654627
2 ^3B2 -111.9511177271
3 ^3B2 -111.8934040900
1 ^1A2 -111.8202237079
2 ^1A2 -111.8141425606
3 ^1A2 -111.6312685922
1 ^3A2 -111.8480385679
2 ^3A2 -111.8206363908
3 ^3A2 -111.6451662257
Total SCF energy: -112.2079240023
Total RSTAR energy: -112.5214916913
Total CCSD energy: -112.5310680857
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4892953 | 13.31440 | 107387.913 | 95.43 |
| ^1A1 | 2 | 0.5732194 | 15.59809 | 125807.121 | 96.41 |
| ^1A1 | 3 | 0.6982453 | 19.00022 | 153247.123 | 95.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4603923 | 12.52791 | 101044.439 | 98.97 |
| ^3A1 | 2 | 0.5076079 | 13.81271 | 111407.052 | 99.27 |
| ^3A1 | 3 | 0.6370877 | 17.33604 | 139824.589 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4353203 | 11.84567 | 95541.766 | 95.07 |
| ^1B1 | 2 | 0.6083080 | 16.55290 | 133508.167 | 96.21 |
| ^1B1 | 3 | 0.6679688 | 18.17636 | 146602.201 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3559191 | 9.68505 | 78115.212 | 99.25 |
| ^3B1 | 2 | 0.5671324 | 15.43246 | 124471.163 | 98.96 |
| ^3B1 | 3 | 0.6298518 | 17.13914 | 138236.487 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4353203 | 11.84567 | 95541.766 | 95.07 |
| ^1B2 | 2 | 0.6083080 | 16.55290 | 133508.167 | 96.21 |
| ^1B2 | 3 | 0.6679688 | 18.17636 | 146602.201 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3559191 | 9.68505 | 78115.212 | 99.25 |
| ^3B2 | 2 | 0.5671324 | 15.43246 | 124471.163 | 98.96 |
| ^3B2 | 3 | 0.6298518 | 17.13914 | 138236.487 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6972548 | 18.97327 | 153029.744 | 96.52 |
| ^1A2 | 2 | 0.6982453 | 19.00022 | 153247.135 | 94.09 |
| ^1A2 | 3 | 0.8812428 | 23.97984 | 193410.434 | 93.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6692146 | 18.21026 | 146875.626 | 99.08 |
| ^3A2 | 2 | 0.6908576 | 18.79919 | 151625.720 | 98.25 |
| ^3A2 | 3 | 0.8691850 | 23.65173 | 190764.046 | 98.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.0417727467
2 ^1A1 -111.9578486588
3 ^1A1 -111.8328228108
1 ^3A1 -112.0706757411
2 ^3A1 -112.0234602012
3 ^3A1 -111.8939803766
1 ^1B1 -112.0957477651
2 ^1B1 -111.9227601136
3 ^1B1 -111.8630993026
1 ^3B1 -112.1751489861
2 ^3B1 -111.9639357337
3 ^3B1 -111.9012162996
1 ^1B2 -112.0957477651
2 ^1B2 -111.9227601136
3 ^1B2 -111.8630993026
1 ^3B2 -112.1751489861
2 ^3B2 -111.9639357337
3 ^3B2 -111.9012162996
1 ^1A2 -111.8338132631
2 ^1A2 -111.8328227540
3 ^1A2 -111.6498252996
1 ^3A2 -111.8618534872
2 ^3A2 -111.8402104656
3 ^3A2 -111.6618831289
Total SCF energy: -112.2079240023
Total RSTAR energy: -112.5310680857
Total CC3 energy: -112.5410140846
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4869010 | 13.24925 | 106862.418 | 94.53 |
| ^1A1 | 2 | 0.5710511 | 15.53909 | 125331.237 | 95.92 |
| ^1A1 | 3 | 0.6946056 | 18.90118 | 152448.298 | 93.39 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4583824 | 12.47322 | 100603.299 | 98.78 |
| ^3A1 | 2 | 0.5068805 | 13.79292 | 111247.414 | 99.15 |
| ^3A1 | 3 | 0.6369409 | 17.33204 | 139792.366 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4335297 | 11.79694 | 95148.760 | 94.27 |
| ^1B1 | 2 | 0.6065007 | 16.50372 | 133111.510 | 95.46 |
| ^1B1 | 3 | 0.6667853 | 18.14415 | 146342.466 | 93.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3552333 | 9.66639 | 77964.702 | 99.14 |
| ^3B1 | 2 | 0.5657184 | 15.39398 | 124160.830 | 98.77 |
| ^3B1 | 3 | 0.6293868 | 17.12649 | 138134.441 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4335297 | 11.79694 | 95148.760 | 94.27 |
| ^1B2 | 2 | 0.6065007 | 16.50372 | 133111.510 | 95.46 |
| ^1B2 | 3 | 0.6667853 | 18.14415 | 146342.466 | 93.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3552333 | 9.66639 | 77964.702 | 99.14 |
| ^3B2 | 2 | 0.5657184 | 15.39398 | 124160.830 | 98.77 |
| ^3B2 | 3 | 0.6293868 | 17.12649 | 138134.441 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6946092 | 18.90128 | 152449.097 | 91.97 |
| ^1A2 | 2 | 0.6953976 | 18.92273 | 152622.128 | 95.84 |
| ^1A2 | 3 | 0.8752733 | 23.81740 | 192100.291 | 81.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6685078 | 18.19102 | 146720.497 | 98.90 |
| ^3A2 | 2 | 0.6869946 | 18.69407 | 150777.879 | 97.57 |
| ^3A2 | 3 | 0.8666953 | 23.58398 | 190217.626 | 97.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.0541130767
2 ^1A1 -111.9699629439
3 ^1A1 -111.8464085258
1 ^3A1 -112.0826317207
2 ^3A1 -112.0341335662
3 ^3A1 -111.9040731925
1 ^1B1 -112.1074844300
2 ^1B1 -111.9345134141
3 ^1B1 -111.8742287435
1 ^3B1 -112.1857807621
2 ^3B1 -111.9752957118
3 ^3B1 -111.9116272537
1 ^1B2 -112.1074844300
2 ^1B2 -111.9345134141
3 ^1B2 -111.8742287435
1 ^3B2 -112.1857807621
2 ^3B2 -111.9752957118
3 ^3B2 -111.9116272537
1 ^1A2 -111.8464048812
2 ^1A2 -111.8456164958
3 ^1A2 -111.6657407479
1 ^3A2 -111.8725063074
2 ^3A2 -111.8540195115
3 ^3A2 -111.6743188008
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9004.682 933.478
Date and time (Linux) : Wed Oct 9 15:27:34 2019
Host name : nazare022.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 30 minutes 6 seconds
Total wall time used in DALTON: 15 minutes 34 seconds
Date and time (Linux) : Wed Oct 9 15:27:34 2019
Host name : nazare022.cluster
Reference in New Issue Copy Permalink