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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 14:41:26 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=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 0.62 seconds
Total CPU time used in HERMIT: 0.66 seconds
Total wall time used in HERMIT: 0.18 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 14:41:26 2019
Host name : nazare078.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
-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 0.19 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 : 0.340 0.068
.-----------------------------------.
| --- 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 14:41:26 2019
Host name : nazare078.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 : 0.39 seconds
Total wall time used in SIRIUS : 0.08 seconds
Date and time (Linux) : Wed Oct 9 14:41:26 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -112.5577997680994855
Iter. 1: Coupled cluster CC2 energy : -112.5577590915416550
Iter. 2: Coupled cluster CC2 energy : -112.5595665316204617
Iter. 3: Coupled cluster CC2 energy : -112.5597678495003890
Iter. 4: Coupled cluster CC2 energy : -112.5597128264691946
Iter. 5: Coupled cluster CC2 energy : -112.5597132852919486
Iter. 6: Coupled cluster CC2 energy : -112.5597144844638535
Iter. 7: Coupled cluster CC2 energy : -112.5597144247641950
Iter. 8: Coupled cluster CC2 energy : -112.5597143834472860
Iter. 9: Coupled cluster CC2 energy : -112.5597143856034847
CC2 energy converged to within 0.10D-07 is -112.559714385603
Final 2-norm of the CC vector function: 2.61886311D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.2079240023
Total MP2 energy: -112.5577997681
Total CC2 energy: -112.5597143856
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4917326828 13.3807269598
2 0.5786863515 15.7468566487
3 0.7074869597 19.2516994847
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.067981702821882
@@ 1 2 -111.981028034068359
@@ 1 3 -111.852227425873565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8196 %
Double Excitation Contribution : 3.1804 %
||T1||/||T2|| : 5.5175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.974546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.064183 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.071988 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.063823 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.063823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196794
Printed all double excitations greater than 0.035667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9289 %
Double Excitation Contribution : 2.0711 %
||T1||/||T2|| : 6.8763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.971249 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.030854 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.084851 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.036373 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.036373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3704 %
Double Excitation Contribution : 2.6296 %
||T1||/||T2|| : 6.0851
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 | 136 | | -0.647123 |
| 2 2 | 2 1 | 137 | | 0.228324 |
| 3 3 | 1 1 | 151 | | 0.647069 |
| 3 3 | 2 1 | 152 | | -0.228307 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.038564 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.038563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197353
Printed all double excitations greater than 0.032432
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4617117975 12.5638171169
2 0.5084474124 13.8355578902
3 0.6423608923 17.4795290414
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.098002588072220
@@ 1 2 -112.051266973174108
@@ 1 3 -111.917353493318018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2489 %
Double Excitation Contribution (+/-): 0.1913 % / 0.5597 %
||T1||/||T2|| : 11.4952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.936900 |
| 1 1 | 2 5 | 110 | | -0.303689 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028208 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.018740 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (+) 9425 | 0.019230 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028520 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (+) 11585 | 0.019229 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5034 %
Double Excitation Contribution (+/-): 0.1060 % / 0.3906 %
||T1||/||T2|| : 14.1557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.308324 |
| 1 1 | 2 5 | 110 | | 0.938424 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031693 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.020686 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.017113 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.017113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2753 %
Double Excitation Contribution (+/-): 0.2831 % / 0.4416 %
||T1||/||T2|| : 11.7039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.218589 |
| 2 2 | 1 1 | 136 | | 0.596893 |
| 2 2 | 2 1 | 137 | | -0.276428 |
| 3 3 | 1 1 | 151 | | 0.596884 |
| 3 3 | 2 1 | 152 | | -0.276395 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.023371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017026
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4394731035 11.9586714683
2 0.6100363964 16.5999347632
3 0.6642561727 18.0753299305
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.120241282139048
@@ 2 2 -111.949677989251242
@@ 2 3 -111.895458212855644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7868 %
Double Excitation Contribution : 3.2132 %
||T1||/||T2|| : 5.4883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.963538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.063671 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076177 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.045035 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.039230 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.046412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5311 %
Double Excitation Contribution : 2.4689 %
||T1||/||T2|| : 6.2852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.954344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.042504 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.057369 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.037288 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.035662 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.048127 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.037209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.197516
Printed all double excitations greater than 0.031425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6331 %
Double Excitation Contribution : 4.3669 %
||T1||/||T2|| : 4.6797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.920163 |
| 2 1 | 2 4 | 47 | | -0.238484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.046850 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.082702 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.052905 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.069172 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.051429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195584
Printed all double excitations greater than 0.041794
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3564117793 9.6984578643
2 0.5701065846 15.5133893134
3 0.6276556441 17.0793788824
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.203302606274306
@@ 2 2 -111.989607801031312
@@ 2 3 -111.932058741532870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4807 %
Double Excitation Contribution (+/-): 0.1162 % / 0.4031 %
||T1||/||T2|| : 13.8411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.906516 |
| 2 1 | 2 5 | 62 | | -0.367783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016775 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.023010 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.018665 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.015880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3349 %
Double Excitation Contribution (+/-): 0.1567 % / 0.5084 %
||T1||/||T2|| : 12.2213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.386647 |
| 2 1 | 2 5 | 62 | | 0.900185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.016413 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023305 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.022446 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.017239 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.020754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6765 %
Double Excitation Contribution (+/-): 0.3969 % / 0.9266 %
||T1||/||T2|| : 8.6347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.895678 |
| 2 1 | 2 4 | 47 | | -0.368384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.023928 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.027588 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.023318 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.026089 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.032011 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.024003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023009
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4394731035 11.9586714683
2 0.6100363964 16.5999347632
3 0.6642561727 18.0753299305
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.120241282139048
@@ 3 2 -111.949677989251242
@@ 3 3 -111.895458212855644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7868 %
Double Excitation Contribution : 3.2132 %
||T1||/||T2|| : 5.4883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.963538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.063671 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076177 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.046412 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.039230 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.045035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5311 %
Double Excitation Contribution : 2.4689 %
||T1||/||T2|| : 6.2852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.954344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.042504 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.057369 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.037288 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.035662 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.037209 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.048127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.197516
Printed all double excitations greater than 0.031425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6331 %
Double Excitation Contribution : 4.3669 %
||T1||/||T2|| : 4.6797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.920163 |
| 3 1 | 2 4 | 47 | | -0.238484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.046850 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.069172 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.051429 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.082702 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.052905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195584
Printed all double excitations greater than 0.041794
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3564117793 9.6984578643
2 0.5701065846 15.5133893134
3 0.6276556441 17.0793788824
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.203302606274306
@@ 3 2 -111.989607801031298
@@ 3 3 -111.932058741532870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4807 %
Double Excitation Contribution (+/-): 0.1162 % / 0.4031 %
||T1||/||T2|| : 13.8411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.906516 |
| 3 1 | 2 5 | 62 | | -0.367783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016775 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.023010 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.015880 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.018665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3349 %
Double Excitation Contribution (+/-): 0.1567 % / 0.5084 %
||T1||/||T2|| : 12.2213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.386647 |
| 3 1 | 2 5 | 62 | | 0.900185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.016413 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.020754 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023305 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.022446 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.017239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6765 %
Double Excitation Contribution (+/-): 0.3969 % / 0.9266 %
||T1||/||T2|| : 8.6347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.895678 |
| 3 1 | 2 4 | 47 | | -0.368384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.023928 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.032011 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.024003 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.027588 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.023318 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.026089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023009
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7013633949 19.0850688100
2 0.7074869042 19.2516979726
3 0.8903021932 24.2263550424
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.858350990680648
@@ 4 2 -111.852227481442455
@@ 4 3 -111.669412192394589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3335 %
Double Excitation Contribution : 2.6665 %
||T1||/||T2|| : 6.0418
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 | 46 | | 0.638512 |
| 2 3 | 2 1 | 47 | | -0.243691 |
| 3 2 | 1 1 | 31 | | -0.638446 |
| 3 2 | 2 1 | 32 | | 0.243667 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.034062 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.034063 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.034063 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.034062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197316
Printed all double excitations greater than 0.032659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9510 %
Double Excitation Contribution : 3.0490 %
||T1||/||T2|| : 5.6390
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 | 46 | | 0.645690 |
| 2 3 | 2 1 | 47 | | -0.227821 |
| 3 2 | 1 1 | 31 | | 0.645713 |
| 3 2 | 2 1 | 32 | | -0.227829 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.034991 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.036557 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.036555 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.040401 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.040403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6377 %
Double Excitation Contribution : 3.3623 %
||T1||/||T2|| : 5.3611
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 | 46 | | 0.227631 |
| 2 3 | 2 1 | 47 | | 0.646091 |
| 3 2 | 1 1 | 31 | | 0.227640 |
| 3 2 | 2 1 | 32 | | 0.646109 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 4 3 | 47 32 | 3395 | 0.014765 |
| 3 2 1 1 | 1 2 5 3 | 61 32 | 3409 | -0.008384 |
| 3 2 1 1 | 2 2 5 3 | 62 32 | 3410 | 0.008518 |
| 3 2 1 1 | 2 2 3 4 | 32 47 | 5000 | 0.014764 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 5015 | -0.015491 |
| 3 2 1 1 | 2 1 3 5 | 32 61 | 6512 | -0.008385 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.014247 |
| 3 2 1 1 | 2 2 3 5 | 32 62 | 6620 | 0.008518 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.014235 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.031091 |
| 3 2 1 1 | 3 2 5 5 | 63 62 | 6651 | 0.011387 |
| 3 2 1 1 | 2 3 5 5 | 62 63 | 6758 | 0.011385 |
| 4 2 2 1 | 4 2 1 3 | 79 32 | 3427 | -0.011223 |
| 4 2 2 1 | 1 2 1 4 | 76 47 | 5044 | 0.010034 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | 6556 | -0.016408 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | 6557 | 0.014937 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | -0.007621 |
| 1 2 3 1 | 2 2 1 3 | 83 32 | 3431 | -0.011467 |
| 1 2 3 1 | 22 2 1 3 | 103 32 | 3451 | 0.008273 |
| 1 2 3 1 | 23 2 1 3 | 104 32 | 3452 | -0.009618 |
| 3 1 1 2 | 2 1 3 1 | 32 76 | 8132 | 0.008271 |
| 3 1 1 2 | 2 2 3 1 | 32 77 | 8240 | -0.009618 |
| 3 1 1 2 | 2 7 4 1 | 47 82 | 8795 | 0.010033 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | 8809 | -0.016412 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | 8917 | 0.014938 |
| 3 1 1 2 | 2 10 3 1 | 32 85 | 9104 | 0.011222 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | 0.007620 |
| 3 1 1 2 | 2 14 3 1 | 32 89 | 9536 | 0.011467 |
| 4 1 2 2 | 1 1 1 1 | 76 76 | 8176 | 0.008148 |
| 4 1 2 2 | 1 7 1 1 | 76 82 | 8824 | 0.010911 |
| 1 1 3 2 | 22 7 1 1 | 103 82 | 8851 | 0.008148 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.027525 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | -0.012987 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.021343 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | 16766 | 0.010442 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | -0.012249 |
| 4 1 1 1 | 2 6 3 4 | 14 87 | 16838 | 0.011043 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | 0.012270 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | -0.008034 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | 16892 | -0.010948 |
| 4 1 1 1 | 5 10 3 4 | 17 91 | 17081 | -0.013352 |
| 4 1 1 1 | 2 15 4 4 | 20 96 | 17384 | 0.008270 |
| 4 1 1 1 | 2 16 1 4 | 2 97 | 17426 | 0.007352 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | 0.012434 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | -0.015634 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.021338 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | 19226 | 0.010441 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | -0.012251 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.022072 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | 19241 | 0.009466 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | -0.014043 |
| 4 1 1 1 | 5 20 5 5 | 29 128 | 19313 | 0.011041 |
| 4 1 1 1 | 1 21 1 5 | 1 129 | 19345 | 0.011067 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | 0.012267 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | 0.008034 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | 19367 | -0.010948 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.034661 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | -0.032799 |
| 4 1 1 1 | 4 22 1 5 | 4 130 | 19408 | 0.009620 |
| 4 1 1 1 | 6 22 1 5 | 6 130 | 19410 | -0.011164 |
| 3 1 2 1 | 7 6 1 4 | 37 87 | 16861 | 0.018248 |
| 3 1 2 1 | 9 6 1 4 | 39 87 | 16863 | -0.027464 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.034664 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | -0.032798 |
| 3 1 2 1 | 4 7 1 4 | 34 88 | 16918 | 0.009621 |
| 3 1 2 1 | 6 7 1 4 | 36 88 | 16920 | -0.011164 |
| 3 1 2 1 | 2 10 1 4 | 32 91 | 17096 | -0.016172 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.027526 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.012988 |
| 3 1 2 1 | 2 24 1 5 | 32 132 | 19556 | -0.016172 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.007597 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | 0.012437 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | -0.015631 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.022076 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | 16751 | 0.009466 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | -0.014040 |
| 2 1 3 1 | 1 6 1 4 | 46 87 | 16870 | 0.011067 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.030791 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | -0.030557 |
| 2 1 3 1 | 4 7 1 4 | 49 88 | 16933 | 0.011087 |
| 2 1 3 1 | 6 7 1 4 | 51 88 | 16935 | -0.009339 |
| 2 1 3 1 | 2 18 1 4 | 47 99 | 17591 | -0.008058 |
| 2 1 3 1 | 7 20 1 5 | 52 128 | 19336 | 0.018246 |
| 2 1 3 1 | 9 20 1 5 | 54 128 | 19338 | -0.027465 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.030789 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | -0.030558 |
| 2 1 3 1 | 4 21 1 5 | 49 129 | 19393 | 0.011086 |
| 2 1 3 1 | 6 21 1 5 | 51 129 | 19395 | -0.009338 |
| 2 1 3 1 | 2 24 1 5 | 47 132 | 19571 | -0.013352 |
| 4 2 1 2 | 2 3 1 1 | 2 138 | 19886 | 0.007351 |
| 3 2 2 2 | 5 2 1 1 | 35 137 | 19859 | 0.008269 |
| 2 2 3 2 | 2 5 1 1 | 47 140 | 20051 | -0.008057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196609
Printed all double excitations greater than 0.007335
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6735086979 18.3271039485
2 0.7009174020 19.0729327257
3 0.8764518106 23.8494669588
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.886205687658375
@@ 4 2 -111.858796983588618
@@ 4 3 -111.683262575036835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2360 %
Double Excitation Contribution (+/-): 0.2077 % / 0.5563 %
||T1||/||T2|| : 11.3971
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 | 46 | | 0.624988 |
| 2 3 | 2 1 | 47 | | -0.269573 |
| 3 2 | 1 1 | 31 | | 0.625016 |
| 3 2 | 2 1 | 32 | | -0.269588 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.004610 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.004609 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.003798 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.003793 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004252 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.003863 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.003849 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.004449 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005210 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.005653 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.007017 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.003728 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.005209 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.007017 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.003728 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.005653 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004251 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.003863 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.003849 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.004450 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.005400 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005008 |
| 4 1 1 1 | 1 4 1 4 | 1 85 | (+) 16705 | 0.003989 |
| 4 1 1 1 | 1 4 1 4 | 1 85 | (-) 16705 | -0.003910 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.008142 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.011057 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.003563 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.004836 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.006712 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.006182 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.004955 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.006662 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004190 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.013465 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.003529 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.011228 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.011385 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.007115 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.004193 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.003814 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.004272 |
| 4 1 1 1 | 1 13 1 4 | 1 94 | (-) 17245 | 0.003503 |
| 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004318 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.007324 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.007145 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.009159 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.010830 |
| 4 1 1 1 | 4 18 3 5 | 16 126 | (+) 19180 | 0.003989 |
| 4 1 1 1 | 4 18 3 5 | 16 126 | (-) 19180 | -0.003910 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.013466 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011384 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004192 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.015363 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.013588 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.003982 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004211 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.003814 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.004272 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.004997 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.004741 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004689 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.007113 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004317 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.004997 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.004741 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.005399 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005007 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.008141 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.011056 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.003563 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.004836 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.006713 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.006182 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.004955 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.006661 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004190 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.011228 |
| 3 1 2 1 | 1 27 1 5 | 31 135 | (-) 19735 | 0.003502 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.007324 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.007144 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.009159 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.010830 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.015360 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.013589 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.003983 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.004211 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.004181 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.004096 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.004361 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004689 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.003529 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.004181 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.004095 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.004360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.003496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0302 %
Double Excitation Contribution (+/-): 0.2465 % / 0.7233 %
||T1||/||T2|| : 10.1051
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 | 46 | | 0.644044 |
| 2 3 | 2 1 | 47 | | -0.245383 |
| 3 2 | 1 1 | 31 | | -0.644043 |
| 3 2 | 2 1 | 32 | | 0.245382 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 3271 | 0.006033 |
| 3 2 1 1 | 1 1 4 3 | 46 31 | (-) 3286 | -0.003945 |
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | 0.005877 |
| 3 2 1 1 | 1 1 5 3 | 61 31 | (-) 3301 | -0.005461 |
| 3 2 1 1 | 1 1 3 4 | 31 46 | (-) 4891 | -0.003945 |
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.008473 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4907 | -0.005349 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005877 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 5014 | -0.005349 |
| 3 2 1 1 | 1 1 3 5 | 31 61 | (+) 6511 | -0.007292 |
| 3 2 1 1 | 1 1 3 5 | 31 61 | (-) 6511 | -0.005461 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.017133 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.009679 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | 0.005505 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.009676 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | (-) 6650 | -0.004443 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.005505 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | -0.004507 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | -0.004176 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.004696 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | 0.004507 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.004696 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.004507 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.004696 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004507 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.004176 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.004696 |
| 4 1 2 2 | 4 10 1 1 | 79 85 | (-) 9151 | -0.006061 |
| 4 1 2 2 | 4 14 1 1 | 79 89 | (+) 9583 | -0.004091 |
| 1 1 3 2 | 22 1 1 1 | 103 76 | (-) 8203 | 0.006061 |
| 1 1 3 2 | 23 1 1 1 | 104 76 | (+) 8204 | 0.004091 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.005059 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | -0.005718 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.005319 |
| 4 1 1 1 | 1 4 1 4 | 1 85 | (+) 16705 | -0.004253 |
| 4 1 1 1 | 1 4 1 4 | 1 85 | (-) 16705 | 0.004161 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.008539 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.012192 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.005059 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.006737 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.006425 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.005263 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.007262 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | -0.004419 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.015232 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.012601 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.011835 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | -0.008189 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | -0.004880 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.004533 |
| 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | -0.004445 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.007909 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.007748 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.009844 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.011639 |
| 4 1 1 1 | 4 18 3 5 | 16 126 | (+) 19180 | 0.004253 |
| 4 1 1 1 | 4 18 3 5 | 16 126 | (-) 19180 | -0.004161 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.015234 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011834 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004880 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.019107 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.014874 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.004225 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004426 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.004532 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.004196 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.004238 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004968 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.008187 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004444 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.005059 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.004195 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.004238 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.005718 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005319 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.008538 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.012190 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.005059 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.006737 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.006425 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.005263 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.007261 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004419 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.012601 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.007908 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.007748 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.009844 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.011639 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.019105 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.014874 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.004226 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | -0.004426 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.004067 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.005045 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.004663 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | 0.004968 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.004067 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.005045 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.004663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.003939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9659 %
Double Excitation Contribution (+/-): 0.2664 % / 0.7677 %
||T1||/||T2|| : 9.7828
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 | 46 | | 0.282214 |
| 2 3 | 2 1 | 47 | | 0.637718 |
| 3 2 | 1 1 | 31 | | 0.282234 |
| 3 2 | 2 1 | 32 | | 0.637758 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 5 3 | 61 32 | (-) 3409 | 0.004919 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4907 | 0.005942 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 5014 | -0.005941 |
| 3 2 1 1 | 2 1 3 5 | 32 61 | (+) 6512 | -0.004355 |
| 3 2 1 1 | 2 1 3 5 | 32 61 | (-) 6512 | -0.004919 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.011923 |
| 3 2 1 1 | 1 2 3 5 | 31 62 | (+) 6619 | 0.004356 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.011933 |
| 4 2 2 1 | 4 2 1 3 | 79 32 | (-) 3427 | 0.004257 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.009014 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | 0.006022 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.005648 |
| 1 2 3 1 | 2 2 1 3 | 83 32 | (-) 3431 | 0.004720 |
| 1 2 3 1 | 22 2 1 3 | 103 32 | (-) 3451 | -0.005259 |
| 1 2 3 1 | 23 2 1 3 | 104 32 | (-) 3452 | 0.005592 |
| 3 1 1 2 | 2 1 3 1 | 32 76 | (-) 8132 | 0.005258 |
| 3 1 1 2 | 2 2 3 1 | 32 77 | (-) 8240 | -0.005591 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.009016 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | -0.006022 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.005647 |
| 3 1 1 2 | 2 10 3 1 | 32 85 | (-) 9104 | 0.004256 |
| 3 1 1 2 | 2 14 3 1 | 32 89 | (-) 9536 | 0.004719 |
| 4 1 2 2 | 4 7 1 1 | 79 82 | (-) 8827 | 0.004380 |
| 4 1 2 2 | 1 10 1 1 | 76 85 | (+) 9148 | 0.005720 |
| 4 1 2 2 | 1 10 1 1 | 76 85 | (-) 9148 | 0.004380 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004584 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.006732 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.015004 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.004577 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.007184 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.010365 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | -0.009955 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010433 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.007993 |
| 4 1 1 1 | 2 6 3 4 | 14 87 | (+) 16838 | 0.005289 |
| 4 1 1 1 | 2 6 3 4 | 14 87 | (-) 16838 | -0.005434 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.008519 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.006426 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.005229 |
| 4 1 1 1 | 4 7 2 4 | 10 88 | (+) 16894 | -0.004534 |
| 4 1 1 1 | 2 15 4 4 | 20 96 | (+) 17384 | 0.004492 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.007763 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006997 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.008196 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.008980 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.010362 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.007993 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.010869 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.009071 |
| 4 1 1 1 | 5 20 5 5 | 29 128 | (+) 19313 | 0.005288 |
| 4 1 1 1 | 5 20 5 5 | 29 128 | (-) 19313 | -0.005433 |
| 4 1 1 1 | 1 21 1 5 | 1 129 | (+) 19345 | 0.004545 |
| 4 1 1 1 | 1 21 1 5 | 1 129 | (-) 19345 | -0.005443 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.008517 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.006424 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.005229 |
| 4 1 1 1 | 1 21 5 5 | 25 129 | (+) 19369 | -0.004534 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.016271 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.014756 |
| 4 1 1 1 | 4 22 1 5 | 4 130 | (-) 19408 | -0.004425 |
| 4 1 1 1 | 6 22 1 5 | 6 130 | (-) 19410 | 0.004926 |
| 4 1 1 1 | 5 27 3 5 | 17 135 | (+) 19721 | -0.004125 |
| 3 1 2 1 | 7 6 1 4 | 37 87 | (-) 16861 | -0.009032 |
| 3 1 2 1 | 9 6 1 4 | 39 87 | (+) 16863 | -0.010917 |
| 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | 0.013586 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.016272 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.014757 |
| 3 1 2 1 | 4 7 1 4 | 34 88 | (-) 16918 | -0.004426 |
| 3 1 2 1 | 6 7 1 4 | 36 88 | (-) 16920 | 0.004927 |
| 3 1 2 1 | 1 10 1 4 | 31 91 | (-) 17095 | -0.004209 |
| 3 1 2 1 | 2 10 1 4 | 32 91 | (-) 17096 | 0.004409 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004586 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.006735 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.015009 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.004577 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.007185 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010432 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (-) 19555 | -0.004209 |
| 3 1 2 1 | 2 24 1 5 | 32 132 | (+) 19556 | 0.007234 |
| 3 1 2 1 | 2 24 1 5 | 32 132 | (-) 19556 | 0.004408 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.007765 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006999 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.008197 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.008981 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.010872 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.009071 |
| 2 1 3 1 | 1 6 1 4 | 46 87 | (+) 16870 | 0.004545 |
| 2 1 3 1 | 1 6 1 4 | 46 87 | (-) 16870 | -0.005443 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.014371 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (+) 16932 | -0.007234 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.013636 |
| 2 1 3 1 | 4 7 1 4 | 49 88 | (+) 16933 | 0.004126 |
| 2 1 3 1 | 4 7 1 4 | 49 88 | (-) 16933 | -0.005161 |
| 2 1 3 1 | 5 7 1 4 | 50 88 | (+) 16934 | -0.006122 |
| 2 1 3 1 | 7 20 1 5 | 52 128 | (-) 19336 | -0.009031 |
| 2 1 3 1 | 9 20 1 5 | 54 128 | (+) 19338 | -0.010917 |
| 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | 0.013586 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | 0.009955 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.014370 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.013635 |
| 2 1 3 1 | 4 21 1 5 | 49 129 | (-) 19393 | -0.005160 |
| 4 2 1 2 | 2 3 1 1 | 2 138 | (+) 19886 | 0.006121 |
| 3 2 2 2 | 5 2 1 1 | 35 137 | (+) 19859 | 0.004492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.004068
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -112.5597143856034847
Iter. 1: Coupled cluster CCSD energy : -112.5647414164451448
Iter. 2: Coupled cluster CCSD energy : -112.5696202214248274
Iter. 3: Coupled cluster CCSD energy : -112.5695512701990282
Iter. 4: Coupled cluster CCSD energy : -112.5695385129627795
Iter. 5: Coupled cluster CCSD energy : -112.5695462684172981
Iter. 6: Coupled cluster CCSD energy : -112.5695452840741240
Iter. 7: Coupled cluster CCSD energy : -112.5695452868879158
CCSD energy converged to within 0.10D-07 is -112.569545286888
Final 2-norm of the CC vector function: 1.00891504D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.2079240023
Total RSTAR energy: -112.5597143856
Total CCSD energy: -112.5695452869
+--------------------------------------------+
! 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: 27462
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 0.4895455336 13.3212116024
2 0.5733911394 15.6027665968
3 0.6985781476 19.0092783762
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.079999753310986
@@ 1 2 -111.996154147489506
@@ 1 3 -111.870967139244229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4696 %
Double Excitation Contribution : 4.5304 %
||T1||/||T2|| : 4.5905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.967719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.067748 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.086871 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.046285 |
| 1 1 1 1 | 7 1 5 5 | 115 109 | 6664 | -0.043807 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.073433 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.073434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195417
Printed all double excitations greater than 0.042570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4438 %
Double Excitation Contribution : 3.5562 %
||T1||/||T2|| : 5.2077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.963714 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.045367 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.112209 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.042666 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.039181 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.039181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196412
Printed all double excitations greater than 0.037716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0741 %
Double Excitation Contribution : 4.9259 %
||T1||/||T2|| : 4.3933
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 | 136 | | -0.633315 |
| 2 2 | 2 1 | 137 | | 0.238413 |
| 3 3 | 1 1 | 151 | | 0.633312 |
| 3 3 | 2 1 | 152 | | -0.238413 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.051393 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.066044 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.051393 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.066044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.195012
Printed all double excitations greater than 0.044389
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.4606954927 12.5361620545
2 0.5078555994 13.8194538395
3 0.6371184188 17.3368740821
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.108849794232100
@@ 1 2 -112.061689687448606
@@ 1 3 -111.932426868054179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9790 %
Double Excitation Contribution (+/-): 0.1849 % / 0.8361 %
||T1||/||T2|| : 9.8459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.941072 |
| 1 1 | 2 5 | 110 | | -0.286251 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.033821 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.022328 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.034345 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.034345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2767 %
Double Excitation Contribution (+/-): 0.0989 % / 0.6244 %
||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 5 | 109 | | 0.290972 |
| 1 1 | 2 5 | 110 | | 0.942774 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039666 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.025689 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.020823 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.020823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1400 %
Double Excitation Contribution (+/-): 0.2840 % / 0.5761 %
||T1||/||T2|| : 10.7367
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 | 136 | | 0.597512 |
| 2 2 | 2 1 | 137 | | -0.282761 |
| 3 3 | 1 1 | 151 | | 0.597509 |
| 3 3 | 2 1 | 152 | | -0.282759 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.022371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018547
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.4353295052 11.8459184248
2 0.6078117877 16.5394000834
3 0.6677067985 18.1692262334
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.134215781655612
@@ 2 2 -111.961733499154320
@@ 2 3 -111.901838488395015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1159 %
Double Excitation Contribution : 4.8841 %
||T1||/||T2|| : 4.4130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.955622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.073653 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.097745 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.052224 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.050575 |
| 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.048556 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.047221 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.056159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195055
Printed all double excitations greater than 0.044200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2446 %
Double Excitation Contribution : 3.7554 %
||T1||/||T2|| : 5.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.949286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.043280 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.079494 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.043302 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.048718 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.062699 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.045132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.196209
Printed all double excitations greater than 0.038758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9768 %
Double Excitation Contribution : 5.0232 %
||T1||/||T2|| : 4.3483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.909483 |
| 2 1 | 2 4 | 47 | | -0.259595 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.083532 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.051839 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.062950 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.047341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.194912
Printed all double excitations greater than 0.044825
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.3557788017 9.6812336672
2 0.5669314852 15.4269904635
3 0.6296348074 17.1332346563
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.213766485174176
@@ 2 2 -112.002613801725076
@@ 2 3 -111.939910479479835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2564 %
Double Excitation Contribution (+/-): 0.1103 % / 0.6333 %
||T1||/||T2|| : 11.5535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.906669 |
| 2 1 | 2 5 | 62 | | -0.364537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022420 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.031103 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.023504 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.017501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9694 %
Double Excitation Contribution (+/-): 0.1577 % / 0.8729 %
||T1||/||T2|| : 9.7997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.382543 |
| 2 1 | 2 5 | 62 | | 0.900455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.031851 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032601 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.021826 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.020682 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.029706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6172 %
Double Excitation Contribution (+/-): 0.3178 % / 1.0650 %
||T1||/||T2|| : 8.4449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.885303 |
| 2 1 | 2 4 | 47 | | -0.385346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.023743 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023519
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.4353295052 11.8459184248
2 0.6078117877 16.5394000834
3 0.6677067985 18.1692262334
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.134215781655612
@@ 3 2 -111.961733499154320
@@ 3 3 -111.901838488395001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1159 %
Double Excitation Contribution : 4.8841 %
||T1||/||T2|| : 4.4130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.955622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.073653 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.097745 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.047221 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.056159 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.050575 |
| 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.048556 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.052224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195055
Printed all double excitations greater than 0.044200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2446 %
Double Excitation Contribution : 3.7554 %
||T1||/||T2|| : 5.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.949286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.043280 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.079494 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.043302 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.048718 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.045132 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.062699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.196209
Printed all double excitations greater than 0.038758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9768 %
Double Excitation Contribution : 5.0232 %
||T1||/||T2|| : 4.3483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.909483 |
| 3 1 | 2 4 | 47 | | -0.259595 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.062950 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.047341 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.083532 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.051839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.194912
Printed all double excitations greater than 0.044825
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.3557788017 9.6812336672
2 0.5669314852 15.4269904635
3 0.6296348074 17.1332346563
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.213766485174162
@@ 3 2 -112.002613801725090
@@ 3 3 -111.939910479479835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2564 %
Double Excitation Contribution (+/-): 0.1103 % / 0.6333 %
||T1||/||T2|| : 11.5535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.906669 |
| 3 1 | 2 5 | 62 | | -0.364537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022420 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.031103 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.017501 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.023504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9694 %
Double Excitation Contribution (+/-): 0.1577 % / 0.8729 %
||T1||/||T2|| : 9.7997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.382543 |
| 3 1 | 2 5 | 62 | | 0.900455 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.029706 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.031851 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032601 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.021826 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.020682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6172 %
Double Excitation Contribution (+/-): 0.3178 % / 1.0650 %
||T1||/||T2|| : 8.4449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.885303 |
| 3 1 | 2 4 | 47 | | -0.385346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030724 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.023743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023519
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.6974619940 18.9789062917
2 0.6985782720 19.0092817589
3 0.8816040428 23.9896663290
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.872083292845318
@@ 4 2 -111.870967014933996
@@ 4 3 -111.687941244111343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5455 %
Double Excitation Contribution : 3.4545 %
||T1||/||T2|| : 5.2866
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 | 46 | | 0.632481 |
| 2 3 | 2 1 | 47 | | -0.249085 |
| 3 2 | 1 1 | 31 | | -0.632480 |
| 3 2 | 2 1 | 32 | | 0.249085 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | 3287 | -0.010134 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | 3303 | -0.008599 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | 4999 | 0.010134 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.022922 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.014407 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.022922 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | 6727 | 0.008599 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.014407 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | 3319 | 0.011587 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | 6557 | -0.008871 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | 0.022735 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | -0.013717 |
| 4 2 2 1 | 4 3 1 5 | 79 63 | 6775 | -0.010299 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | 3323 | 0.012769 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | 3343 | -0.011587 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | 0.012769 |
| 1 2 3 1 | 2 1 1 4 | 83 46 | 4943 | -0.007953 |
| 1 2 3 1 | 23 1 1 4 | 104 46 | 4964 | -0.007953 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | -0.022735 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | 0.013717 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | 6799 | 0.010299 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | 8131 | 0.011587 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | 0.022735 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | -0.013717 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | 8163 | -0.010299 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | -0.012769 |
| 3 1 1 2 | 1 2 4 1 | 46 77 | 8254 | 0.007953 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | 8917 | 0.008871 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | 9103 | 0.011587 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | 0.022735 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | -0.013717 |
| 3 1 1 2 | 3 10 5 1 | 63 85 | 9135 | -0.010299 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | 9535 | 0.012769 |
| 3 1 1 2 | 1 14 4 1 | 46 89 | 9550 | -0.007953 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | 0.016386 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | 15761 | -0.008453 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | 16673 | -0.009609 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.028541 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.007437 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | 0.016386 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | 16727 | 0.015025 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.017178 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | 16732 | 0.009763 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.033985 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | 0.024575 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | 16768 | -0.007515 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | 0.011408 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | -0.010467 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | -0.008453 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | 0.013932 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | -0.020744 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.033985 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | -0.024575 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | 19228 | 0.007515 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.033985 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | -0.029603 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | -0.007727 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | 19245 | -0.010508 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.011408 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | 0.010467 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | -0.008453 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.012891 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | 0.010068 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | 0.012951 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | 19528 | -0.007891 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | 19529 | 0.009301 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | -0.016386 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | 15776 | 0.008453 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.012891 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | -0.010068 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | -0.012951 |
| 3 1 2 1 | 2 10 1 4 | 32 91 | 17096 | -0.008992 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | 19148 | 0.009609 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.028541 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.007437 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | 0.016386 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | 19202 | -0.015025 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.017178 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | 19207 | -0.009763 |
| 3 1 2 1 | 2 24 1 5 | 32 132 | 19556 | 0.008992 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | -0.013932 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | 0.020744 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.033985 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | 0.029603 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | 0.007727 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | 16755 | 0.010508 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.009936 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | -0.010068 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | -0.008982 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | 17053 | 0.007891 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | 17054 | -0.009301 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.009936 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | 0.010068 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | 0.008982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196515
Printed all double excitations greater than 0.007434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1537 %
Double Excitation Contribution : 5.8463 %
||T1||/||T2|| : 4.0131
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 | 46 | | 0.630236 |
| 2 3 | 2 1 | 47 | | -0.237273 |
| 3 2 | 1 1 | 31 | | 0.630236 |
| 3 2 | 2 1 | 32 | | -0.237273 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.102286 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.065725 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.065725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.194066
Printed all double excitations greater than 0.048358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7051 %
Double Excitation Contribution : 6.2949 %
||T1||/||T2|| : 3.8582
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 | 46 | | 0.245534 |
| 2 3 | 2 1 | 47 | | 0.611256 |
| 3 2 | 1 1 | 31 | | 0.245561 |
| 3 2 | 2 1 | 32 | | 0.611326 |
| 4 1 | 1 5 | 25 | | -0.247880 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.062621 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.062629 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.092599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.193603
Printed all double excitations greater than 0.050179
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.6693214147 18.2131621759
2 0.6911248827 18.8064647208
3 0.8695216453 23.6608875693
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.900223872166691
@@ 4 2 -111.878420404166320
@@ 4 3 -111.700023641581311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0847 %
Double Excitation Contribution (+/-): 0.1861 % / 0.7292 %
||T1||/||T2|| : 10.4048
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 | 46 | | 0.621697 |
| 2 3 | 2 1 | 47 | | -0.274198 |
| 3 2 | 1 1 | 31 | | 0.621697 |
| 3 2 | 2 1 | 32 | | -0.274198 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.004857 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.004265 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.004857 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.009180 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.006013 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.009180 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.004265 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.006013 |
| 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004050 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.005800 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005057 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.005339 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.004457 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.005152 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005806 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.006247 |
| 1 2 3 1 | 23 1 1 4 | 104 46 | (-) 4964 | -0.003851 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.010437 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.006304 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004690 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.005806 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.010437 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.006304 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004690 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.006247 |
| 3 1 1 2 | 1 2 4 1 | 46 77 | (-) 8254 | 0.003851 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.005339 |
| 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004050 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.005800 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.004457 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005057 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.005152 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.004405 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.004706 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004412 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.009050 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.013166 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.004250 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008066 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.007567 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.007392 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.005521 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008061 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004744 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.012238 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.008854 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.010912 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.005787 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.004365 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.006155 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.005482 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.004360 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (+) 16892 | 0.003959 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.004016 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.006300 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006698 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.007301 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.009913 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.012238 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.010912 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.016115 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.015066 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004096 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004985 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.004365 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.006155 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.005482 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.004360 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (+) 19367 | 0.003959 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.004016 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.006422 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006017 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004390 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004654 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.005787 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.006422 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006017 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.004405 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.004706 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004412 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.009050 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.013166 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.004250 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008066 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.007567 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.007392 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.005521 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008061 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004744 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.008854 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.006300 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006698 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.007301 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.009913 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.016115 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.015066 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004096 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.004985 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.005010 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.005449 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005237 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004390 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004654 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.005010 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.005449 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.003827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2712 %
Double Excitation Contribution (+/-): 0.2165 % / 1.5123 %
||T1||/||T2|| : 7.5395
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 | 46 | | 0.636295 |
| 2 3 | 2 1 | 47 | | -0.254656 |
| 3 2 | 1 1 | 31 | | -0.636295 |
| 3 2 | 2 1 | 32 | | 0.254656 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.053605 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.034150 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.034150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4427 %
Double Excitation Contribution (+/-): 0.2328 % / 1.3245 %
||T1||/||T2|| : 7.9506
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 | 46 | | 0.285133 |
| 2 3 | 2 1 | 47 | | 0.633108 |
| 3 2 | 1 1 | 31 | | 0.285127 |
| 3 2 | 2 1 | 32 | | 0.633095 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.036844 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.036843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024959
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -112.5695452868879158
Iter. 1: Coupled cluster CC3 energy : -112.5795712654056615
Iter. 2: Coupled cluster CC3 energy : -112.5796072645810710
Iter. 3: Coupled cluster CC3 energy : -112.5798289340331166
Iter. 4: Coupled cluster CC3 energy : -112.5798538530050337
Iter. 5: Coupled cluster CC3 energy : -112.5798485106650446
Iter. 6: Coupled cluster CC3 energy : -112.5798491646408905
Iter. 7: Coupled cluster CC3 energy : -112.5798491379909052
Iter. 8: Coupled cluster CC3 energy : -112.5798491191572026
Iter. 9: Coupled cluster CC3 energy : -112.5798491157226948
CC3 energy converged to within 0.10D-07 is -112.579849115723
Final 2-norm of the CC vector function: 1.78789661D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.2079240023
Total RSTAR energy: -112.5695452869
Total CC3 energy: -112.5798491157
+--------------------------------------------+
! 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: 27462
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= 0.698578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4866719383 13.2430170966
2 0.5709302733 15.5358030249
3 0.6948413977 18.9075962375
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.093177177448212
@@ 1 2 -112.008918842385839
@@ 1 3 -111.885007718034799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4778 %
Double Excitation Contribution : 5.5222 %
||T1||/||T2|| : 4.1363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.962759 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.079004 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.094461 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.050166 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.082970 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.082970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194399
Printed all double excitations greater than 0.046999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9200 %
Double Excitation Contribution : 4.0800 %
||T1||/||T2|| : 4.8487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.962228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.048143 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.118267 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.043097 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.044388 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.044388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195878
Printed all double excitations greater than 0.040398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3740 %
Double Excitation Contribution : 6.6260 %
||T1||/||T2|| : 3.7540
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 | 136 | | -0.627980 |
| 2 2 | 2 1 | 137 | | 0.234223 |
| 3 3 | 1 1 | 151 | | 0.627980 |
| 3 3 | 2 1 | 152 | | -0.234223 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.069655 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.083190 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.069655 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.083190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.193260
Printed all double excitations greater than 0.051482
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= 0.694841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486674 13.243079
2 0.570932 15.535842
3 0.694848 18.907769
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.885001375840716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4778 %
Double Excitation Contribution : 5.5222 %
||T1||/||T2|| : 4.1363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.962759 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.079004 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.094461 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.050166 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.082970 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.082970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194399
Printed all double excitations greater than 0.046999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9200 %
Double Excitation Contribution : 4.0800 %
||T1||/||T2|| : 4.8487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.962228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.048144 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.118266 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.043097 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.044388 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.044388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195878
Printed all double excitations greater than 0.040398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3752 %
Double Excitation Contribution : 6.6248 %
||T1||/||T2|| : 3.7543
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 | 136 | | -0.627981 |
| 2 2 | 2 1 | 137 | | 0.234235 |
| 3 3 | 1 1 | 151 | | 0.627981 |
| 3 3 | 2 1 | 152 | | -0.234235 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.069646 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.083186 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.069646 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.083186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.193262
Printed all double excitations greater than 0.051477
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= 0.570932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486840 13.247584
2 0.571040 15.538792
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= 0.571040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486840 13.247582
2 0.571040 15.538791
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 -112.008809045151779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5215 %
Double Excitation Contribution : 5.4785 %
||T1||/||T2|| : 4.1537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.962989 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078392 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.094075 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.050005 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.082590 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.082590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194444
Printed all double excitations greater than 0.046813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9406 %
Double Excitation Contribution : 4.0594 %
||T1||/||T2|| : 4.8615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.962307 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.048013 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.117991 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.043107 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.044174 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.044174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195899
Printed all double excitations greater than 0.040296
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486945 13.250452
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486945 13.250451
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 -112.092904004713631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5475 %
Double Excitation Contribution : 5.4525 %
||T1||/||T2|| : 4.1642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.963125 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078025 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.093840 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049917 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.082357 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.082357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194471
Printed all double excitations greater than 0.046701
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.637118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4583486957 12.4723024622
2 0.5069649132 13.7952170333
3 0.6369717936 17.3328842058
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.121500419973472
@@ 1 2 -112.072884202551421
@@ 1 3 -111.942877322151006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7694 %
Double Excitation Contribution (+/-): 0.2226 % / 1.0079 %
||T1||/||T2|| : 8.9590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.940775 |
| 1 1 | 2 5 | 110 | | -0.283793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037164 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.023530 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.038561 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.038561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1495 %
Double Excitation Contribution (+/-): 0.1182 % / 0.7322 %
||T1||/||T2|| : 10.7972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.275847 |
| 1 1 | 2 5 | 110 | | 0.946849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043428 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.026272 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.023251 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.023251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9719 %
Double Excitation Contribution (+/-): 0.3551 % / 0.6730 %
||T1||/||T2|| : 9.8117
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 | 136 | | 0.599348 |
| 2 2 | 2 1 | 137 | | -0.280934 |
| 3 3 | 1 1 | 151 | | 0.599346 |
| 3 3 | 2 1 | 152 | | -0.280933 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.026685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020279
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= 0.636972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458349 12.472303
2 0.506965 13.795216
3 0.636972 17.332881
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 -111.942877445252620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7694 %
Double Excitation Contribution (+/-): 0.2226 % / 1.0079 %
||T1||/||T2|| : 8.9590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.940775 |
| 1 1 | 2 5 | 110 | | -0.283792 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037164 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.023530 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.038561 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.038561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1495 %
Double Excitation Contribution (+/-): 0.1182 % / 0.7322 %
||T1||/||T2|| : 10.7972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.275846 |
| 1 1 | 2 5 | 110 | | 0.946849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043428 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.026272 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.023251 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.023251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9719 %
Double Excitation Contribution (+/-): 0.3551 % / 0.6730 %
||T1||/||T2|| : 9.8117
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 | 136 | | 0.599348 |
| 2 2 | 2 1 | 137 | | -0.280934 |
| 3 3 | 1 1 | 151 | | 0.599346 |
| 3 3 | 2 1 | 152 | | -0.280933 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.026685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020279
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= 0.506965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458497 12.476325
2 0.507028 13.796928
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.072821339955951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7774 %
Double Excitation Contribution (+/-): 0.2213 % / 1.0014 %
||T1||/||T2|| : 8.9884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.940782 |
| 1 1 | 2 5 | 110 | | -0.283907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036988 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.023484 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.038407 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.038407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1544 %
Double Excitation Contribution (+/-): 0.1174 % / 0.7282 %
||T1||/||T2|| : 10.8286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.276506 |
| 1 1 | 2 5 | 110 | | 0.946683 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043245 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.026255 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.023164 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.023164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018391
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458548 12.477725
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 -112.121301139807102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7798 %
Double Excitation Contribution (+/-): 0.2208 % / 0.9994 %
||T1||/||T2|| : 8.9973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.940801 |
| 1 1 | 2 5 | 110 | | -0.283884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036939 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.023472 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.038363 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.038363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022093
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.667707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4330967588 11.7851623043
2 0.6057969796 16.4845743661
3 0.6663898404 18.1333899820
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.146752356904145
@@ 2 2 -111.974052136085632
@@ 2 3 -111.913459275277631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2344 %
Double Excitation Contribution : 5.7656 %
||T1||/||T2|| : 4.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.951744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084650 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104943 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.059272 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.053612 |
| 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.049227 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.053555 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.063275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194149
Printed all double excitations greater than 0.048023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4644 %
Double Excitation Contribution : 4.5356 %
||T1||/||T2|| : 4.5878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.946616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052133 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.089934 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048413 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.051839 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.070011 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.050893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195412
Printed all double excitations greater than 0.042594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4268 %
Double Excitation Contribution : 6.5732 %
||T1||/||T2|| : 3.7701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.901651 |
| 2 1 | 2 4 | 47 | | -0.259968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.052924 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.101129 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.058589 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.078220 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.053921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.193315
Printed all double excitations greater than 0.051276
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= 0.666390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433098 11.785199
2 0.605798 16.484614
3 0.666389 18.133357
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 -111.913460499954127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2344 %
Double Excitation Contribution : 5.7656 %
||T1||/||T2|| : 4.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.951744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084650 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104943 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.059272 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.053612 |
| 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.049227 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.053555 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.063275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194149
Printed all double excitations greater than 0.048023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4644 %
Double Excitation Contribution : 4.5356 %
||T1||/||T2|| : 4.5878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.946615 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052133 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.089934 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048413 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.051839 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.070011 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.050893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195412
Printed all double excitations greater than 0.042594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4268 %
Double Excitation Contribution : 6.5732 %
||T1||/||T2|| : 3.7701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.901650 |
| 2 1 | 2 4 | 47 | | -0.259968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.052924 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.101129 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.058589 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.078220 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.053921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.193315
Printed all double excitations greater than 0.051276
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= 0.605798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433172 11.787199
2 0.605878 16.486783
Converged root to diff. -0.000080 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.973970968415983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2510 %
Double Excitation Contribution : 5.7490 %
||T1||/||T2|| : 4.0490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.951827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084384 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104790 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.059144 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.053561 |
| 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.049226 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.053474 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.063152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194166
Printed all double excitations greater than 0.047954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4794 %
Double Excitation Contribution : 4.5206 %
||T1||/||T2|| : 4.5957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.946685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.051889 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.089716 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048287 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.051787 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.069905 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.050804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195427
Printed all double excitations greater than 0.042523
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433369 11.792568
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433369 11.792563
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 -112.146480375929954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2946 %
Double Excitation Contribution : 5.7054 %
||T1||/||T2|| : 4.0654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.952053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.083705 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104410 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.058814 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.053431 |
| 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.049224 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.053224 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.062830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194211
Printed all double excitations greater than 0.047772
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.629635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3547611893 9.6535430235
2 0.5653351234 15.3835512506
3 0.6290795321 17.1181248459
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.225087926472057
@@ 2 2 -112.014513992307343
@@ 2 3 -111.950769583649873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1336 %
Double Excitation Contribution (+/-): 0.1265 % / 0.7398 %
||T1||/||T2|| : 10.6969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.907084 |
| 2 1 | 2 5 | 62 | | -0.362324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025574 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033316 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026487 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.019466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7747 %
Double Excitation Contribution (+/-): 0.1885 % / 1.0367 %
||T1||/||T2|| : 8.9786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.380191 |
| 2 1 | 2 5 | 62 | | 0.900491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036073 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034819 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.023257 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.023191 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.033730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2084 %
Double Excitation Contribution (+/-): 0.4200 % / 1.3716 %
||T1||/||T2|| : 7.4039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.883347 |
| 2 1 | 2 4 | 47 | | -0.383346 |
| 2 1 | 3 4 | 48 | | -0.198524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.027780 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029187 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.027462 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.037941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026770
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= 0.629080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354761 9.653550
2 0.565335 15.383554
3 0.629078 17.118083
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.950771112713056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1336 %
Double Excitation Contribution (+/-): 0.1265 % / 0.7398 %
||T1||/||T2|| : 10.6969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.907085 |
| 2 1 | 2 5 | 62 | | -0.362323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025574 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033316 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026487 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.019467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7747 %
Double Excitation Contribution (+/-): 0.1885 % / 1.0367 %
||T1||/||T2|| : 8.9786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.380189 |
| 2 1 | 2 5 | 62 | | 0.900492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036073 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034819 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.023257 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.023191 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.033730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2084 %
Double Excitation Contribution (+/-): 0.4200 % / 1.3716 %
||T1||/||T2|| : 7.4039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.883347 |
| 2 1 | 2 4 | 47 | | -0.383346 |
| 2 1 | 3 4 | 48 | | -0.198524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.027780 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029187 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.027462 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.037941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026770
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= 0.565335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354826 9.655307
2 0.565400 15.385317
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.014449118978490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1354 %
Double Excitation Contribution (+/-): 0.1263 % / 0.7383 %
||T1||/||T2|| : 10.7078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.907095 |
| 2 1 | 2 5 | 62 | | -0.362326 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025515 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033273 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026447 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.019433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7779 %
Double Excitation Contribution (+/-): 0.1879 % / 1.0342 %
||T1||/||T2|| : 8.9903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.380129 |
| 2 1 | 2 5 | 62 | | 0.900535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036007 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034783 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.023240 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.023157 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.033667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022110
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355025 9.660724
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355025 9.660722
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 -112.224824106219145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1418 %
Double Excitation Contribution (+/-): 0.1256 % / 0.7326 %
||T1||/||T2|| : 10.7479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.907146 |
| 2 1 | 2 5 | 62 | | -0.362298 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025291 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033122 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026296 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.019326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018528
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.667707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4330967588 11.7851623043
2 0.6057969796 16.4845743661
3 0.6663898404 18.1333899820
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.146752356904130
@@ 3 2 -111.974052136085618
@@ 3 3 -111.913459275277617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2344 %
Double Excitation Contribution : 5.7656 %
||T1||/||T2|| : 4.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.951744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084650 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104943 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.053555 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.063275 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.053612 |
| 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.049227 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.059272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194149
Printed all double excitations greater than 0.048023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4644 %
Double Excitation Contribution : 4.5356 %
||T1||/||T2|| : 4.5878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.946616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052133 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.089934 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048413 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.051839 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.050893 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.070011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195412
Printed all double excitations greater than 0.042594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4268 %
Double Excitation Contribution : 6.5732 %
||T1||/||T2|| : 3.7701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.901651 |
| 3 1 | 2 4 | 47 | | -0.259968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.052924 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.078220 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.053921 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.101129 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.058589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.193315
Printed all double excitations greater than 0.051276
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= 0.666390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433098 11.785199
2 0.605798 16.484614
3 0.666389 18.133357
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 -111.913460499954127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2344 %
Double Excitation Contribution : 5.7656 %
||T1||/||T2|| : 4.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.951744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084650 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104943 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.053555 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.063275 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.053612 |
| 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.049227 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.059272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194149
Printed all double excitations greater than 0.048023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4644 %
Double Excitation Contribution : 4.5356 %
||T1||/||T2|| : 4.5878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.946615 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052133 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.089934 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048413 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.051839 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.050893 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.070011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195412
Printed all double excitations greater than 0.042594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4268 %
Double Excitation Contribution : 6.5732 %
||T1||/||T2|| : 3.7701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.901650 |
| 3 1 | 2 4 | 47 | | -0.259968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.052924 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.078220 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.053921 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.101129 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.058589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.193315
Printed all double excitations greater than 0.051276
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= 0.605798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433172 11.787199
2 0.605878 16.486783
Converged root to diff. -0.000080 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.973970968415969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2510 %
Double Excitation Contribution : 5.7490 %
||T1||/||T2|| : 4.0490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.951827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084384 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104790 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.053474 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.063152 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.053561 |
| 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.049226 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.059144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194166
Printed all double excitations greater than 0.047954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4794 %
Double Excitation Contribution : 4.5206 %
||T1||/||T2|| : 4.5957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.946685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.051889 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.089716 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048287 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.051787 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.050804 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.069905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195427
Printed all double excitations greater than 0.042523
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433369 11.792568
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433369 11.792563
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 -112.146480375929954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2946 %
Double Excitation Contribution : 5.7054 %
||T1||/||T2|| : 4.0654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.952053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.083705 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104410 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.053224 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.062830 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.053431 |
| 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.049224 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.058814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194211
Printed all double excitations greater than 0.047772
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.629635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3547611893 9.6535430235
2 0.5653351234 15.3835512506
3 0.6290795321 17.1181248459
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.225087926472042
@@ 3 2 -112.014513992307329
@@ 3 3 -111.950769583649858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1336 %
Double Excitation Contribution (+/-): 0.1265 % / 0.7398 %
||T1||/||T2|| : 10.6969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.907084 |
| 3 1 | 2 5 | 62 | | -0.362324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025574 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033316 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.019466 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7747 %
Double Excitation Contribution (+/-): 0.1885 % / 1.0367 %
||T1||/||T2|| : 8.9786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.380191 |
| 3 1 | 2 5 | 62 | | 0.900491 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.033730 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036073 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034819 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.023257 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.023191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2084 %
Double Excitation Contribution (+/-): 0.4200 % / 1.3716 %
||T1||/||T2|| : 7.4039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.883347 |
| 3 1 | 2 4 | 47 | | -0.383346 |
| 3 1 | 3 4 | 48 | | -0.198524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.027780 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.037941 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029187 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.027462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026770
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= 0.629080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354761 9.653550
2 0.565335 15.383554
3 0.629078 17.118083
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.950771112713042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1336 %
Double Excitation Contribution (+/-): 0.1265 % / 0.7398 %
||T1||/||T2|| : 10.6969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.907085 |
| 3 1 | 2 5 | 62 | | -0.362323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025574 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033316 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.019467 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7747 %
Double Excitation Contribution (+/-): 0.1885 % / 1.0367 %
||T1||/||T2|| : 8.9786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.380189 |
| 3 1 | 2 5 | 62 | | 0.900492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.033730 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036073 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034819 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.023257 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.023191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2084 %
Double Excitation Contribution (+/-): 0.4200 % / 1.3716 %
||T1||/||T2|| : 7.4039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.883347 |
| 3 1 | 2 4 | 47 | | -0.383346 |
| 3 1 | 3 4 | 48 | | -0.198524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.027780 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.037941 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029187 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.027462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026770
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= 0.565335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354826 9.655307
2 0.565400 15.385317
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.014449118978490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1354 %
Double Excitation Contribution (+/-): 0.1263 % / 0.7383 %
||T1||/||T2|| : 10.7078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.907095 |
| 3 1 | 2 5 | 62 | | -0.362326 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025515 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033273 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.019433 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7779 %
Double Excitation Contribution (+/-): 0.1879 % / 1.0342 %
||T1||/||T2|| : 8.9903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.380129 |
| 3 1 | 2 5 | 62 | | 0.900535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.033667 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036007 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034783 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.023240 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.023157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022110
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355025 9.660724
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355025 9.660722
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 -112.224824106219145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1418 %
Double Excitation Contribution (+/-): 0.1256 % / 0.7326 %
||T1||/||T2|| : 10.7479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.907146 |
| 3 1 | 2 5 | 62 | | -0.362298 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025291 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033122 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.019326 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018528
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.881604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6945184450 18.8988082481
2 0.6954687343 18.9246669341
3 0.8752972384 23.8180494530
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.885330670711284
@@ 4 2 -111.884380381457660
@@ 4 3 -111.704551877286391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7698 %
Double Excitation Contribution : 8.2302 %
||T1||/||T2|| : 3.3392
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 | 46 | | 0.622505 |
| 2 3 | 2 1 | 47 | | -0.232231 |
| 3 2 | 1 1 | 31 | | 0.622505 |
| 3 2 | 2 1 | 32 | | -0.232231 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.141277 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.083797 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.083797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.191593
Printed all double excitations greater than 0.057377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7978 %
Double Excitation Contribution : 4.2022 %
||T1||/||T2|| : 4.7746
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 | 46 | | 0.630975 |
| 2 3 | 2 1 | 47 | | -0.245545 |
| 3 2 | 1 1 | 31 | | -0.630975 |
| 3 2 | 2 1 | 32 | | 0.245545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | 3287 | -0.011557 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | 3303 | -0.008980 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | 4999 | 0.011557 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.025839 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.016670 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.025839 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | 6727 | 0.008980 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.016670 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | 3319 | 0.012586 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | 6557 | -0.010603 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | 0.025132 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | -0.014902 |
| 4 2 2 1 | 4 3 1 5 | 79 63 | 6775 | -0.011009 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | 3323 | 0.013316 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | 3343 | -0.012586 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | 0.013316 |
| 1 2 3 1 | 2 1 1 4 | 83 46 | 4943 | -0.008360 |
| 1 2 3 1 | 23 1 1 4 | 104 46 | 4964 | -0.008360 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | -0.025132 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | 0.014902 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | 6799 | 0.011009 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | 8131 | 0.012586 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | 0.025132 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | -0.014902 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | 8163 | -0.011009 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | -0.013316 |
| 3 1 1 2 | 1 2 4 1 | 46 77 | 8254 | 0.008360 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | 8917 | 0.010603 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | 9103 | 0.012586 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | 0.025132 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | -0.014902 |
| 3 1 1 2 | 3 10 5 1 | 63 85 | 9135 | -0.011009 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | 9535 | 0.013316 |
| 3 1 1 2 | 1 14 4 1 | 46 89 | 9550 | -0.008360 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | 0.018152 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | 15761 | -0.009195 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | 16673 | -0.010198 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.035344 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.008513 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | 0.018152 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | 16727 | 0.016648 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.019070 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | 16732 | 0.010047 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.040537 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | 0.027492 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | 0.013069 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | -0.010896 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | -0.009195 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | 0.016784 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | -0.024057 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.040537 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | -0.027492 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.040537 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | -0.032597 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | -0.008333 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | 19245 | -0.010754 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.013069 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | 0.010896 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | -0.009195 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.014468 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | 0.010951 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | 0.013776 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | 19528 | -0.008891 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | 19529 | 0.009889 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | -0.018152 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | 15776 | 0.009195 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.014468 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | -0.010951 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | -0.013776 |
| 3 1 2 1 | 2 10 1 4 | 32 91 | 17096 | -0.009902 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | 19148 | 0.010198 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.035344 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.008513 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | 0.018152 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | 19202 | -0.016648 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.019070 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | 19207 | -0.010047 |
| 3 1 2 1 | 2 24 1 5 | 32 132 | 19556 | 0.009902 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | -0.016784 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | 0.024057 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.040537 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | 0.032597 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | 0.008333 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | 16755 | 0.010754 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.011431 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | -0.010951 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | -0.009631 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | 17053 | 0.008891 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | 17054 | -0.009889 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.011431 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | 0.010951 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | 0.009631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195753
Printed all double excitations greater than 0.008200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4255 %
Double Excitation Contribution : 19.5745 %
||T1||/||T2|| : 2.0270
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 | 46 | | 0.250433 |
| 2 3 | 2 1 | 47 | | 0.476944 |
| 3 2 | 1 1 | 31 | | 0.250433 |
| 3 2 | 2 1 | 32 | | 0.476944 |
| 4 1 | 1 5 | 25 | | -0.467537 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.245743 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.169440 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.169440 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.127595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.179361
Printed all double excitations greater than 0.088486
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= 0.875297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694531 18.899141
2 0.695470 18.924706
3 0.875323 23.818760
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.704525756854267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7764 %
Double Excitation Contribution : 8.2236 %
||T1||/||T2|| : 3.3407
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 | 46 | | 0.622529 |
| 2 3 | 2 1 | 47 | | -0.232241 |
| 3 2 | 1 1 | 31 | | 0.622529 |
| 3 2 | 2 1 | 32 | | -0.232241 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.141170 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.083749 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.083749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.191600
Printed all double excitations greater than 0.057354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7978 %
Double Excitation Contribution : 4.2022 %
||T1||/||T2|| : 4.7746
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 | 46 | | 0.630975 |
| 2 3 | 2 1 | 47 | | -0.245545 |
| 3 2 | 1 1 | 31 | | -0.630975 |
| 3 2 | 2 1 | 32 | | 0.245545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | 3287 | -0.011557 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | 3303 | -0.008980 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | 4999 | 0.011557 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.025839 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.016670 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.025839 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | 6727 | 0.008980 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.016670 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | 3319 | 0.012586 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | 6557 | -0.010603 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | 0.025132 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | -0.014902 |
| 4 2 2 1 | 4 3 1 5 | 79 63 | 6775 | -0.011009 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | 3323 | 0.013316 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | 3343 | -0.012586 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | 0.013316 |
| 1 2 3 1 | 2 1 1 4 | 83 46 | 4943 | -0.008360 |
| 1 2 3 1 | 23 1 1 4 | 104 46 | 4964 | -0.008360 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | -0.025132 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | 0.014902 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | 6799 | 0.011009 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | 8131 | 0.012586 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | 0.025132 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | -0.014902 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | 8163 | -0.011009 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | -0.013316 |
| 3 1 1 2 | 1 2 4 1 | 46 77 | 8254 | 0.008360 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | 8917 | 0.010603 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | 9103 | 0.012586 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | 0.025132 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | -0.014902 |
| 3 1 1 2 | 3 10 5 1 | 63 85 | 9135 | -0.011009 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | 9535 | 0.013316 |
| 3 1 1 2 | 1 14 4 1 | 46 89 | 9550 | -0.008360 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | 0.018152 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | 15761 | -0.009195 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | 16673 | -0.010198 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.035344 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.008513 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | 0.018152 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | 16727 | 0.016648 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.019070 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | 16732 | 0.010047 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.040537 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | 0.027492 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | 0.013069 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | -0.010896 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | -0.009195 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | 0.016784 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | -0.024057 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.040537 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | -0.027492 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.040537 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | -0.032597 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | -0.008333 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | 19245 | -0.010754 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.013069 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | 0.010896 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | -0.009195 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.014468 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | 0.010951 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | 0.013776 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | 19528 | -0.008891 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | 19529 | 0.009889 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | -0.018152 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | 15776 | 0.009195 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.014468 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | -0.010951 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | -0.013776 |
| 3 1 2 1 | 2 10 1 4 | 32 91 | 17096 | -0.009902 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | 19148 | 0.010198 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.035344 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.008513 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | 0.018152 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | 19202 | -0.016648 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.019070 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | 19207 | -0.010047 |
| 3 1 2 1 | 2 24 1 5 | 32 132 | 19556 | 0.009902 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | -0.016784 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | 0.024057 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.040537 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | 0.032597 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | 0.008333 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | 16755 | 0.010754 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.011431 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | -0.010951 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | -0.009631 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | 17053 | 0.008891 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | 17054 | -0.009889 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.011431 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | 0.010951 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | 0.009631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195753
Printed all double excitations greater than 0.008200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5200 %
Double Excitation Contribution : 19.4800 %
||T1||/||T2|| : 2.0331
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 | 46 | | 0.250476 |
| 2 3 | 2 1 | 47 | | 0.477860 |
| 3 2 | 1 1 | 31 | | 0.250476 |
| 3 2 | 2 1 | 32 | | 0.477860 |
| 4 1 | 1 5 | 25 | | -0.466618 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.244620 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.168972 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.168972 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.127512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.179466
Printed all double excitations greater than 0.088272
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= 0.695470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694847 18.907747
2 0.695598 18.928174
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= 0.695598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694847 18.907742
2 0.695598 18.928173
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 -111.884251546572401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9533 %
Double Excitation Contribution : 8.0467 %
||T1||/||T2|| : 3.3804
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 | 46 | | 0.623159 |
| 2 3 | 2 1 | 47 | | -0.232500 |
| 3 2 | 1 1 | 31 | | 0.623159 |
| 3 2 | 2 1 | 32 | | -0.232500 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.138203 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.082536 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.082536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191785
Printed all double excitations greater than 0.056734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8440 %
Double Excitation Contribution : 4.1560 %
||T1||/||T2|| : 4.8023
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 | 46 | | 0.631144 |
| 2 3 | 2 1 | 47 | | -0.245607 |
| 3 2 | 1 1 | 31 | | -0.631144 |
| 3 2 | 2 1 | 32 | | 0.245607 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | 3287 | -0.011494 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | 3303 | -0.008966 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | 4999 | 0.011494 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.025606 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.016519 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.025606 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | 6727 | 0.008966 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.016519 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | 3319 | 0.012545 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | 6557 | -0.010500 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | 0.025006 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | -0.014844 |
| 4 2 2 1 | 4 3 1 5 | 79 63 | 6775 | -0.010981 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | 3323 | 0.013302 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | 3343 | -0.012545 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | 0.013302 |
| 1 2 3 1 | 2 1 1 4 | 83 46 | 4943 | -0.008345 |
| 1 2 3 1 | 23 1 1 4 | 104 46 | 4964 | -0.008345 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | -0.025006 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | 0.014844 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | 6799 | 0.010981 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | 8131 | 0.012545 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | 0.025006 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | -0.014844 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | 8163 | -0.010981 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | -0.013302 |
| 3 1 1 2 | 1 2 4 1 | 46 77 | 8254 | 0.008345 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | 8917 | 0.010500 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | 9103 | 0.012545 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | 0.025006 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | -0.014844 |
| 3 1 1 2 | 3 10 5 1 | 63 85 | 9135 | -0.010981 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | 9535 | 0.013302 |
| 3 1 1 2 | 1 14 4 1 | 46 89 | 9550 | -0.008345 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | 0.018052 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | 15761 | -0.009156 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | 16673 | -0.010175 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.034860 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.008448 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | 0.018052 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | 16727 | 0.016559 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.018983 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | 16732 | 0.010044 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.040115 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | 0.027352 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | 0.012957 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | -0.010853 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | -0.009156 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | 0.016559 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | -0.023864 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.040115 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | -0.027352 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.040115 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | -0.032448 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | -0.008313 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | 19245 | -0.010751 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.012957 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | 0.010853 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | -0.009156 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.014376 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | 0.010904 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | 0.013740 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | 19528 | -0.008831 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | 19529 | 0.009853 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | -0.018052 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | 15776 | 0.009156 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.014376 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | -0.010904 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | -0.013740 |
| 3 1 2 1 | 2 10 1 4 | 32 91 | 17096 | -0.009855 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | 19148 | 0.010175 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.034860 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.008448 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | 0.018052 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | 19202 | -0.016559 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.018983 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | 19207 | -0.010044 |
| 3 1 2 1 | 2 24 1 5 | 32 132 | 19556 | 0.009855 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | -0.016559 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | 0.023864 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.040115 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | 0.032448 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | 0.008313 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | 16755 | 0.010751 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.011342 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | -0.010904 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | -0.009604 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | 17053 | 0.008831 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | 17054 | -0.009853 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.011342 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | 0.010904 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | 0.009604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195800
Printed all double excitations greater than 0.008154
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.694847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694848 18.907768
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 -111.885001419703499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9533 %
Double Excitation Contribution : 8.0467 %
||T1||/||T2|| : 3.3804
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 | 46 | | 0.623159 |
| 2 3 | 2 1 | 47 | | -0.232500 |
| 3 2 | 1 1 | 31 | | 0.623159 |
| 3 2 | 2 1 | 32 | | -0.232500 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.138203 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.082536 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.082536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191785
Printed all double excitations greater than 0.056734
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.869522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6685458345 18.1920575656
2 0.6868140719 18.6891615905
3 0.8669010141 23.5895765676
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.911303281184956
@@ 4 2 -111.893035043850105
@@ 4 3 -111.712948101588253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8862 %
Double Excitation Contribution (+/-): 0.2297 % / 0.8841 %
||T1||/||T2|| : 9.4225
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 | 46 | | 0.622618 |
| 2 3 | 2 1 | 47 | | -0.270786 |
| 3 2 | 1 1 | 31 | | 0.622618 |
| 3 2 | 2 1 | 32 | | -0.270786 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005539 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.004462 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005539 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010318 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.006978 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010318 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.004462 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.006978 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004232 |
| 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004465 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.006257 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005614 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.005856 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.004781 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.005346 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006326 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.006548 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.011607 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.006857 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.005049 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006326 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.011607 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.006857 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.005049 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.006548 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.005856 |
| 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004465 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004232 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.006257 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.004781 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005614 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.005346 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.004804 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.004985 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.005132 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.011340 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.016273 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.004791 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008983 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.008246 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008166 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006154 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008962 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004898 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014783 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009960 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012148 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006303 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.004940 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.007017 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.005728 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.004752 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.004320 |
| 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004226 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.007792 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.007940 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.008625 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.011454 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014783 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012148 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.019204 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016566 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004251 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005120 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.004940 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.007017 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.005728 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.004752 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.004320 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.007252 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006439 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004280 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004913 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004960 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006303 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004226 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.007252 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006439 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.004804 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.004985 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.005132 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.011340 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.016273 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.004791 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008983 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.008246 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008166 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006154 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008962 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004898 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009960 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.007792 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.007940 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.008625 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.011454 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.019204 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016566 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004251 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005120 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.005709 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.006027 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005621 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004280 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004913 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004960 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.005709 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.006027 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.004221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5032 %
Double Excitation Contribution (+/-): 0.2720 % / 2.2248 %
||T1||/||T2|| : 6.2491
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 | 46 | | 0.634516 |
| 2 3 | 2 1 | 47 | | -0.251516 |
| 3 2 | 1 1 | 31 | | -0.634516 |
| 3 2 | 2 1 | 32 | | 0.251516 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.075913 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.044458 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.044458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197487
Printed all double excitations greater than 0.031603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8435 %
Double Excitation Contribution (+/-): 0.3040 % / 1.8526 %
||T1||/||T2|| : 6.7358
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 | 46 | | 0.281176 |
| 2 3 | 2 1 | 47 | | 0.632465 |
| 3 2 | 1 1 | 31 | | 0.281172 |
| 3 2 | 2 1 | 32 | | 0.632456 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.047636 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.047636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197832
Printed all double excitations greater than 0.029370
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= 0.866901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.668543 18.191993
2 0.686813 18.689134
3 0.866897 23.589466
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 -111.712952162421544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8862 %
Double Excitation Contribution (+/-): 0.2297 % / 0.8841 %
||T1||/||T2|| : 9.4225
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 | 46 | | 0.622619 |
| 2 3 | 2 1 | 47 | | -0.270783 |
| 3 2 | 1 1 | 31 | | 0.622619 |
| 3 2 | 2 1 | 32 | | -0.270783 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005539 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.004462 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005539 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010318 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.006978 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010318 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.004462 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.006978 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004232 |
| 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004465 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.006257 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005614 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.005856 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.004781 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.005346 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006326 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.006548 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.011607 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.006857 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.005049 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006326 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.011607 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.006857 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.005049 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.006548 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.005856 |
| 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004465 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004232 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.006257 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.004781 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005614 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.005346 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.004804 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.004985 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.005132 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.011340 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.016273 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.004791 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008983 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.008246 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008166 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006154 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008962 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004898 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014783 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009960 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012148 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006303 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.004940 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.007017 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.005728 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.004752 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.004320 |
| 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004226 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.007792 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.007940 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.008625 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.011454 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014783 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012148 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.019204 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016566 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004251 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005120 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.004940 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.007017 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.005728 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.004752 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.004320 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.007252 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006439 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004280 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004913 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004960 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006303 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004226 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.007252 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006439 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.004804 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.004985 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.005132 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.011340 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.016273 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.004791 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008983 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.008246 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008166 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006154 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008962 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004898 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009960 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.007792 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.007940 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.008625 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.011454 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.019204 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016566 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004251 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005120 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.005709 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.006027 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005621 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004280 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004913 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004960 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.005709 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.006027 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.004221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5032 %
Double Excitation Contribution (+/-): 0.2720 % / 2.2248 %
||T1||/||T2|| : 6.2491
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 | 46 | | 0.634516 |
| 2 3 | 2 1 | 47 | | -0.251516 |
| 3 2 | 1 1 | 31 | | -0.634516 |
| 3 2 | 2 1 | 32 | | 0.251516 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.075913 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.044458 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.044458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197487
Printed all double excitations greater than 0.031603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8435 %
Double Excitation Contribution (+/-): 0.3040 % / 1.8526 %
||T1||/||T2|| : 6.7358
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 | 46 | | 0.281169 |
| 2 3 | 2 1 | 47 | | 0.632468 |
| 3 2 | 1 1 | 31 | | 0.281166 |
| 3 2 | 2 1 | 32 | | 0.632459 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.047636 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.047636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197832
Printed all double excitations greater than 0.029370
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= 0.686813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.668614 18.193922
2 0.687158 18.698533
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= 0.687158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.668615 18.193930
2 0.687159 18.698536
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 -111.892690540055895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8981 %
Double Excitation Contribution (+/-): 0.2270 % / 0.8749 %
||T1||/||T2|| : 9.4737
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 | 46 | | 0.622665 |
| 2 3 | 2 1 | 47 | | -0.270818 |
| 3 2 | 1 1 | 31 | | 0.622665 |
| 3 2 | 2 1 | 32 | | -0.270818 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005509 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.004454 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005509 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010240 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.006918 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010240 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.004454 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.006918 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004214 |
| 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004447 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.006236 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005586 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.005826 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.004766 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.005340 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006306 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.006540 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.011548 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.006833 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.005037 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006306 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.011548 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.006833 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.005037 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.006540 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.005826 |
| 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004447 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004214 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.006236 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.004766 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005586 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.005340 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.004790 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.004976 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.005084 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.011171 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.016055 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.004759 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008935 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.008208 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008125 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006128 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008922 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004896 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014611 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009907 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012089 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006285 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.004905 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.006960 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.005706 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.004733 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.004305 |
| 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004209 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.007673 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.007844 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.008547 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.011369 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014611 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012089 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.019012 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016495 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004248 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005118 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.004905 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.006960 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.005706 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.004733 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.004305 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.007202 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006421 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004255 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004882 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004941 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006285 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004209 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.007202 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006421 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.004790 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.004976 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.005084 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.011171 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.016055 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.004759 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008935 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.008208 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008125 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006128 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008922 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004896 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009907 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.007673 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.007844 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.008547 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.011369 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.019012 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016495 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004248 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005118 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.005664 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.005996 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005604 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004255 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004882 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004941 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.005664 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.005996 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.004199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5622 %
Double Excitation Contribution (+/-): 0.2685 % / 2.1693 %
||T1||/||T2|| : 6.3261
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 | 46 | | 0.634702 |
| 2 3 | 2 1 | 47 | | -0.251657 |
| 3 2 | 1 1 | 31 | | -0.634702 |
| 3 2 | 2 1 | 32 | | 0.251657 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.074165 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.043755 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.043755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031227
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.668615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.668622 18.194133
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 -111.911227014378156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8990 %
Double Excitation Contribution (+/-): 0.2267 % / 0.8742 %
||T1||/||T2|| : 9.4778
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 | 46 | | 0.622667 |
| 2 3 | 2 1 | 47 | | -0.270828 |
| 3 2 | 1 1 | 31 | | 0.622667 |
| 3 2 | 2 1 | 32 | | -0.270828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005506 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.004454 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005506 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010233 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.006914 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010233 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.004454 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.006914 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004211 |
| 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004446 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.006235 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005585 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.005825 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.004766 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.005340 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006303 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.006539 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.011545 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.006832 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.005036 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006303 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.011545 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.006832 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.005036 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.006539 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.005825 |
| 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004446 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004211 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.006235 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.004766 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005585 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.005340 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.004786 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.004973 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.005082 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.011163 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.016043 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.004757 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008932 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.008205 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008122 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006125 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008918 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004896 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014597 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009897 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012083 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006281 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.004903 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.006957 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.005706 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.004733 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.004304 |
| 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004204 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.007665 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.007836 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.008539 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.011359 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014597 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012083 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.018996 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016490 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004250 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005118 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.004903 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.006957 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.005706 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.004733 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.004304 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.007202 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006420 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004254 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004880 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004937 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006281 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004204 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.007202 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006420 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.004786 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.004973 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.005082 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.011163 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.016043 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.004757 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008932 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.008205 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008122 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006125 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008918 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004896 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009897 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.007665 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.007836 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.008539 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.011359 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.018996 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016490 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004250 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005118 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.005664 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.005994 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005603 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004254 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004880 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004937 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.005664 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.005994 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.004197
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.2079240023
Total MP2 energy: -112.5577997681
Total CC2 energy: -112.5597143856
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4917327 | 13.38073 | 107922.848 | 96.82 |
| ^1A1 | 2 | 0.5786864 | 15.74686 | 127006.973 | 97.93 |
| ^1A1 | 3 | 0.7074870 | 19.25170 | 155275.438 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4617118 | 12.56382 | 101334.026 | 99.25 |
| ^3A1 | 2 | 0.5084474 | 13.83556 | 111591.307 | 99.50 |
| ^3A1 | 3 | 0.6423609 | 17.47953 | 140981.919 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4394731 | 11.95867 | 96453.196 | 96.79 |
| ^1B1 | 2 | 0.6100364 | 16.59993 | 133887.512 | 97.53 |
| ^1B1 | 3 | 0.6642562 | 18.07533 | 145787.377 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3564118 | 9.69846 | 78223.343 | 99.48 |
| ^3B1 | 2 | 0.5701066 | 15.51339 | 125123.931 | 99.33 |
| ^3B1 | 3 | 0.6276556 | 17.07938 | 137754.490 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4394731 | 11.95867 | 96453.196 | 96.79 |
| ^1B2 | 2 | 0.6100364 | 16.59993 | 133887.512 | 97.53 |
| ^1B2 | 3 | 0.6642562 | 18.07533 | 145787.377 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3564118 | 9.69846 | 78223.343 | 99.48 |
| ^3B2 | 2 | 0.5701066 | 15.51339 | 125123.931 | 99.33 |
| ^3B2 | 3 | 0.6276556 | 17.07938 | 137754.490 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7013634 | 19.08507 | 153931.471 | 97.33 |
| ^1A2 | 2 | 0.7074869 | 19.25170 | 155275.426 | 96.95 |
| ^1A2 | 3 | 0.8903022 | 24.22636 | 195398.744 | 96.64 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6735087 | 18.32710 | 147818.072 | 99.24 |
| ^3A2 | 2 | 0.7009174 | 19.07293 | 153833.587 | 99.03 |
| ^3A2 | 3 | 0.8764518 | 23.84947 | 192358.936 | 98.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.0679817028
2 ^1A1 -111.9810280341
3 ^1A1 -111.8522274259
1 ^3A1 -112.0980025881
2 ^3A1 -112.0512669732
3 ^3A1 -111.9173534933
1 ^1B1 -112.1202412821
2 ^1B1 -111.9496779893
3 ^1B1 -111.8954582129
1 ^3B1 -112.2033026063
2 ^3B1 -111.9896078010
3 ^3B1 -111.9320587415
1 ^1B2 -112.1202412821
2 ^1B2 -111.9496779893
3 ^1B2 -111.8954582129
1 ^3B2 -112.2033026063
2 ^3B2 -111.9896078010
3 ^3B2 -111.9320587415
1 ^1A2 -111.8583509907
2 ^1A2 -111.8522274814
3 ^1A2 -111.6694121924
1 ^3A2 -111.8862056877
2 ^3A2 -111.8587969836
3 ^3A2 -111.6832625750
Total SCF energy: -112.2079240023
Total RSTAR energy: -112.5597143856
Total CCSD energy: -112.5695452869
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4895455 | 13.32121 | 107442.825 | 95.47 |
| ^1A1 | 2 | 0.5733911 | 15.60277 | 125844.808 | 96.44 |
| ^1A1 | 3 | 0.6985781 | 19.00928 | 153320.180 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4606955 | 12.53616 | 101110.972 | 98.98 |
| ^3A1 | 2 | 0.5078556 | 13.81945 | 111461.419 | 99.28 |
| ^3A1 | 3 | 0.6371184 | 17.33687 | 139831.329 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4353295 | 11.84592 | 95543.782 | 95.12 |
| ^1B1 | 2 | 0.6078118 | 16.53940 | 133399.267 | 96.24 |
| ^1B1 | 3 | 0.6677068 | 18.16923 | 146544.702 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3557788 | 9.68123 | 78084.421 | 99.26 |
| ^3B1 | 2 | 0.5669315 | 15.42699 | 124427.078 | 98.97 |
| ^3B1 | 3 | 0.6296348 | 17.13323 | 138188.866 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4353295 | 11.84592 | 95543.782 | 95.12 |
| ^1B2 | 2 | 0.6078118 | 16.53940 | 133399.267 | 96.24 |
| ^1B2 | 3 | 0.6677068 | 18.16923 | 146544.702 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3557788 | 9.68123 | 78084.421 | 99.26 |
| ^3B2 | 2 | 0.5669315 | 15.42699 | 124427.078 | 98.97 |
| ^3B2 | 3 | 0.6296348 | 17.13323 | 138188.866 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6974620 | 18.97891 | 153075.213 | 96.55 |
| ^1A2 | 2 | 0.6985783 | 19.00928 | 153320.207 | 94.15 |
| ^1A2 | 3 | 0.8816040 | 23.98967 | 193489.721 | 93.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6693214 | 18.21316 | 146899.069 | 99.08 |
| ^3A2 | 2 | 0.6911249 | 18.80646 | 151684.377 | 98.27 |
| ^3A2 | 3 | 0.8695216 | 23.66089 | 190837.941 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.0799997533
2 ^1A1 -111.9961541475
3 ^1A1 -111.8709671392
1 ^3A1 -112.1088497942
2 ^3A1 -112.0616896874
3 ^3A1 -111.9324268681
1 ^1B1 -112.1342157817
2 ^1B1 -111.9617334992
3 ^1B1 -111.9018384884
1 ^3B1 -112.2137664852
2 ^3B1 -112.0026138017
3 ^3B1 -111.9399104795
1 ^1B2 -112.1342157817
2 ^1B2 -111.9617334992
3 ^1B2 -111.9018384884
1 ^3B2 -112.2137664852
2 ^3B2 -112.0026138017
3 ^3B2 -111.9399104795
1 ^1A2 -111.8720832928
2 ^1A2 -111.8709670149
3 ^1A2 -111.6879412441
1 ^3A2 -111.9002238722
2 ^3A2 -111.8784204042
3 ^3A2 -111.7000236416
Total SCF energy: -112.2079240023
Total RSTAR energy: -112.5695452869
Total CC3 energy: -112.5798491157
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4869451 | 13.25045 | 106872.098 | 94.55 |
| ^1A1 | 2 | 0.5710401 | 15.53879 | 125328.808 | 95.94 |
| ^1A1 | 3 | 0.6948477 | 18.90777 | 152501.450 | 93.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4585480 | 12.47773 | 100639.647 | 98.78 |
| ^3A1 | 2 | 0.5070278 | 13.79693 | 111279.733 | 99.15 |
| ^3A1 | 3 | 0.6369717 | 17.33288 | 139799.121 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4333687 | 11.79256 | 95113.444 | 94.29 |
| ^1B1 | 2 | 0.6058781 | 16.48678 | 132974.882 | 95.48 |
| ^1B1 | 3 | 0.6663886 | 18.13336 | 146255.394 | 93.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3550250 | 9.66072 | 77918.982 | 99.14 |
| ^3B1 | 2 | 0.5654000 | 15.38532 | 124090.955 | 98.78 |
| ^3B1 | 3 | 0.6290780 | 17.11808 | 138066.662 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4333687 | 11.79256 | 95113.444 | 94.29 |
| ^1B2 | 2 | 0.6058781 | 16.48678 | 132974.882 | 95.48 |
| ^1B2 | 3 | 0.6663886 | 18.13336 | 146255.394 | 93.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3550250 | 9.66072 | 77918.982 | 99.14 |
| ^3B2 | 2 | 0.5654000 | 15.38532 | 124090.955 | 98.78 |
| ^3B2 | 3 | 0.6290780 | 17.11808 | 138066.662 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6948477 | 18.90777 | 152501.441 | 91.95 |
| ^1A2 | 2 | 0.6955976 | 18.92817 | 152666.019 | 95.84 |
| ^1A2 | 3 | 0.8753234 | 23.81876 | 192111.270 | 80.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6686221 | 18.19413 | 146745.588 | 98.90 |
| ^3A2 | 2 | 0.6871586 | 18.69854 | 150813.874 | 97.56 |
| ^3A2 | 3 | 0.8668970 | 23.58947 | 190261.888 | 97.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.0929040047
2 ^1A1 -112.0088090452
3 ^1A1 -111.8850013758
1 ^3A1 -112.1213011398
2 ^3A1 -112.0728213400
3 ^3A1 -111.9428774453
1 ^1B1 -112.1464803759
2 ^1B1 -111.9739709684
3 ^1B1 -111.9134605000
1 ^3B1 -112.2248241062
2 ^3B1 -112.0144491190
3 ^3B1 -111.9507711127
1 ^1B2 -112.1464803759
2 ^1B2 -111.9739709684
3 ^1B2 -111.9134605000
1 ^3B2 -112.2248241062
2 ^3B2 -112.0144491190
3 ^3B2 -111.9507711127
1 ^1A2 -111.8850014197
2 ^1A2 -111.8842515466
3 ^1A2 -111.7045257569
1 ^3A2 -111.9112270144
2 ^3A2 -111.8926905401
3 ^3A2 -111.7129521624
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 19598.515 1968.601
Date and time (Linux) : Wed Oct 9 15:14:15 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 26 minutes 40 seconds
Total wall time used in DALTON: 32 minutes 49 seconds
Date and time (Linux) : Wed Oct 9 15:14:15 2019
Host name : nazare078.cluster
Reference in New Issue Copy Permalink