loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/LIF/TZ/lif_lif-29.out

10611 lines
524 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 16:50:18 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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
----------------------------
9 : 0.00000000 0.00000000 0.78212099 Isotope 1
3 : 0.00000000 0.00000000 -2.11787901 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1178790115
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7821209885
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.066777 0.000000 1.000000 0.000000
IC 12.066777 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 41881.85 MHz ( 1.397028 cm-1)
@ Nuclear repulsion energy : 9.310344827586 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 Li dxy 15
66 Li dxy 21
67 Li fxyz 30
68 F dxy 50
69 F dxy 56
70 F 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 0.68545186 1.74224474 5.81150290
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 1.06 seconds
Total CPU time used in HERMIT: 1.09 seconds
Total wall time used in HERMIT: 0.19 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383119 -2.502174 -1.596850 -0.718359 -0.181687
-0.107011
Huckel EWMO eigenvalues for symmetry : 2
-0.736365 -0.123635
Huckel EWMO eigenvalues for symmetry : 3
-0.736365 -0.123635
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:50:18 2019
Host name : nazare072.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 12
@ 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 6 | 4 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 12 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 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.875235818 1.71D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.974930
@ MULPOP Li 0.87; F -0.87;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.956146446 8.98D-01 -8.09D-02 4 1 1 0
Virial theorem: -V/T = 2.014754
@ MULPOP Li 0.49; F -0.49;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.980116165 8.85D-02 -2.40D-02 4 1 1 0
Virial theorem: -V/T = 2.001011
@ MULPOP Li 0.53; F -0.53;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.980996840 2.28D-02 -8.81D-04 4 1 1 0
Virial theorem: -V/T = 1.999941
@ MULPOP Li 0.53; F -0.53;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.981072830 4.03D-03 -7.60D-05 4 1 1 0
Virial theorem: -V/T = 2.000115
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 6 -106.981077518 7.37D-04 -4.69D-06 4 1 1 0
Virial theorem: -V/T = 2.000132
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 7 -106.981077673 1.44D-04 -1.55D-07 4 1 1 0
Virial theorem: -V/T = 2.000132
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 8 -106.981077677 3.60D-05 -3.83D-09 4 1 1 0
Virial theorem: -V/T = 2.000133
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 9 -106.981077677 4.81D-06 -1.78D-10 4 1 1 0
Virial theorem: -V/T = 2.000133
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 10 -106.981077677 1.04D-06 -3.45D-12 4 1 1 0
Virial theorem: -V/T = 2.000133
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 11 -106.981077677 3.18D-07 -1.14D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.981077677105 3.18D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.11328698 -2.42943162 -1.38071918 -0.50194326 -0.00336895
0.06259347 0.10529486 0.18586589 0.22921064 0.31329034
0.37763123 0.53897962 0.72403063 0.75833249 0.77254078
0.93340868 1.10007062 1.30477322 1.41562323 2.10007377
2.52204389 3.09069715 4.01723830 4.48585752
2 B1 -0.47708192 0.03815751 0.13224995 0.27674421 0.37955502
0.72076158 0.75632940 0.92744915 0.95619781 1.25644070
2.75316371 4.32896062 7.55032873 7.55545060 9.17820226
9.41737963
3 B2 -0.47708192 0.03815751 0.13224995 0.27674421 0.37955502
0.72076158 0.75632940 0.92744915 0.95619781 1.25644070
2.75316371 4.32896062 7.55032873 7.55545060 9.17820226
9.41737963
4 A2 0.22921064 0.72403063 0.77254078 2.52204389 7.55609973
9.09427821
E(LUMO) : -0.00336895 au (symmetry 1)
- E(HOMO) : -0.47708192 au (symmetry 3)
------------------------------------------
gap : 0.47371297 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.561 0.080
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.981077677105
@ Nuclear repulsion: 9.310344827586
@ Electronic energy: -116.291422504691
@ Final gradient norm: 0.000000317825
Date and time (Linux) : Wed Oct 9 16:50:18 2019
Host name : nazare072.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 Li :s 0.0001 0.9950 0.0462 0.0182 -0.0286 0.0020 0.0613
2 Li :s 0.0007 -0.0051 -0.1758 -0.5249 0.2904 -0.2871 0.8815
3 Li :s 0.0019 -0.0186 0.0174 0.0785 -0.4432 0.1066 1.2184
4 Li :s -0.0003 0.0014 0.0868 0.2824 1.0548 -0.3279 -2.8645
5 Li :pz 0.0050 -0.1457 -0.2239 -0.7134 -0.2690 -0.2339 -0.5470
6 Li :pz -0.0027 0.0792 0.1065 0.4005 0.0109 0.9975 -0.3751
7 Li :pz -0.0019 0.0554 0.0873 0.2813 -0.3108 -1.2407 0.5371
8 Li :dxx -0.0002 0.0034 0.0104 0.0252 0.0218 0.0143 -0.0617
9 Li :dyy -0.0002 0.0034 0.0104 0.0252 0.0218 0.0143 -0.0617
10 Li :dzz 0.0006 -0.0113 -0.0096 -0.0297 0.0243 -0.0454 -0.1070
11 Li :dxx -0.0003 0.0020 0.0081 0.0122 -0.0676 -0.0333 0.2386
12 Li :dyy -0.0003 0.0020 0.0081 0.0122 -0.0676 -0.0333 0.2386
13 Li :dzz -0.0001 0.0039 0.0059 0.0480 -0.0301 0.1236 0.4441
14 Li :fxxz 0.0000 0.0027 0.0043 0.0094 -0.0028 -0.0307 0.0094
15 Li :fyyz 0.0000 0.0027 0.0043 0.0094 -0.0028 -0.0307 0.0094
16 Li :fzzz 0.0002 -0.0012 -0.0013 -0.0007 0.0001 -0.0327 0.0110
17 F :s 0.9947 -0.0011 0.0097 0.0022 -0.0006 -0.0018 -0.0015
18 F :s -0.0183 0.0250 -0.9362 0.0721 -0.0261 0.0509 0.0151
19 F :s 0.0069 -0.0053 -0.0048 -0.0126 0.0026 0.0098 0.0075
20 F :s -0.0030 0.0507 0.0172 0.1442 -0.0336 0.0251 -0.0040
21 F :pz -0.0006 -0.0149 0.0233 0.9170 0.0239 0.0035 0.0289
22 F :pz -0.0002 -0.0018 0.0192 0.0088 -0.0024 0.0163 -0.0019
23 F :pz 0.0013 -0.0137 -0.0111 0.0081 0.0091 -0.0533 -0.0492
29 F :dzz 0.0029 -0.0019 -0.0081 -0.0180 0.0014 0.0060 0.0067
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0723 -0.0000 -0.0409 -0.1328 -0.1370 -0.0000 -0.0026
2 Li :s -0.7796 -0.0000 0.1488 0.2385 0.0897 -0.0000 0.1419
3 Li :s -0.5120 0.0000 -0.0311 -0.3833 0.5445 -0.0000 -0.3062
4 Li :s 1.5318 0.0000 -0.1708 1.7834 0.9102 0.0000 0.1545
5 Li :pz 0.9327 0.0000 -1.7003 -1.4836 3.1892 -0.0000 -1.2113
6 Li :pz -1.9740 -0.0000 2.8075 1.4245 -3.0846 0.0000 0.0462
7 Li :pz 0.4230 0.0000 -0.0001 0.3420 -0.7930 0.0000 0.6450
8 Li :dxx 0.0702 -0.1202 0.1333 0.1320 0.3259 -0.6019 -0.0836
9 Li :dyy 0.0702 0.1202 0.1333 0.1320 0.3259 0.6019 -0.0836
10 Li :dzz 0.0619 0.0000 -0.2035 0.4469 0.0224 -0.0000 0.0914
11 Li :dxx -0.3881 0.5810 -0.2566 -0.5438 -0.5876 0.3896 0.0837
12 Li :dyy -0.3881 -0.5810 -0.2566 -0.5438 -0.5876 -0.3896 0.0837
13 Li :dzz 0.2071 0.0000 0.7352 -0.9167 -0.1536 0.0000 -0.4141
14 Li :fxxz 0.0785 -0.0245 -0.0723 -0.1085 0.1641 0.2848 0.4808
15 Li :fyyz 0.0785 0.0245 -0.0723 -0.1085 0.1641 -0.2848 0.4808
16 Li :fzzz 0.0966 0.0000 -0.1330 -0.0649 0.2685 -0.0000 -0.2651
17 F :s 0.0024 0.0000 -0.0222 0.0111 0.0098 -0.0000 -0.0330
18 F :s 0.0903 0.0000 -0.2555 0.1317 -0.1299 -0.0000 -0.1366
19 F :s 0.0374 0.0000 0.1093 -0.0231 0.0764 -0.0000 -0.0074
20 F :s -0.3265 -0.0000 -0.5456 0.0307 -1.1719 0.0000 1.1868
21 F :pz -0.0812 -0.0000 -0.1402 -0.0042 0.2901 0.0000 0.2236
22 F :pz -0.0609 0.0000 0.1370 -0.0261 -0.1739 -0.0000 -0.0136
23 F :pz 0.0511 -0.0000 -0.3687 0.2402 0.3729 -0.0000 -0.0823
24 F :dxx 0.0037 0.0004 0.0124 -0.0039 0.0064 0.0015 0.0026
25 F :dyy 0.0037 -0.0004 0.0124 -0.0039 0.0064 -0.0015 0.0026
26 F :dzz 0.0023 0.0000 0.0113 -0.0014 0.0038 0.0000 0.0024
27 F :dxx 0.0227 0.0035 0.0806 -0.0133 0.0566 -0.0037 -0.0073
28 F :dyy 0.0227 -0.0035 0.0806 -0.0133 0.0566 0.0037 -0.0073
29 F :dzz 0.0383 0.0000 0.0805 -0.0250 0.0785 -0.0000 -0.0201
30 F :fxxz 0.0049 -0.0004 -0.0095 0.0017 0.0125 0.0006 0.0005
31 F :fyyz 0.0049 0.0004 -0.0095 0.0017 0.0125 -0.0006 0.0005
32 F :fzzz 0.0040 -0.0000 -0.0093 0.0016 0.0122 0.0000 0.0008
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.2744 -0.2645 0.1819 0.0648 -3.6887 -0.2534 -0.0000
2 Li :px 0.0862 0.5058 1.6491 -0.8440 3.9546 0.2362 0.0000
3 Li :px 0.1103 -1.0891 -1.1471 0.2836 0.7067 0.0684 -0.0000
4 Li :dxz -0.0224 -0.0198 0.0286 0.2416 0.1871 -1.0516 -0.0000
5 Li :dxz -0.0353 0.1399 -0.3588 -1.1820 -0.2366 0.7595 -0.0000
6 Li :fxxx 0.0035 -0.0182 -0.0572 0.0264 -0.1973 -0.1117 0.2041
7 Li :fxyy 0.0035 -0.0182 -0.0572 0.0264 -0.1973 -0.1117 -0.6124
8 Li :fxzz -0.0072 -0.0135 -0.0599 0.0592 -0.1868 0.4512 -0.0000
9 F :px -0.9099 0.0678 -0.1101 0.2859 0.1348 0.0303 0.0000
10 F :px 0.0013 0.0088 -0.0007 -0.1760 -0.0340 -0.0269 -0.0000
11 F :px -0.0501 -0.0005 -0.0085 0.2345 0.0910 -0.1667 0.0000
13 F :dxz 0.0120 -0.0010 -0.0010 0.0094 0.0156 0.0304 -0.0000
14 F :fxxx -0.0003 -0.0006 0.0001 0.0132 0.0028 0.0025 0.0001
15 F :fxyy -0.0003 -0.0006 0.0001 0.0132 0.0028 0.0025 -0.0003
16 F :fxzz -0.0013 -0.0006 -0.0002 0.0131 0.0013 0.0023 -0.0000
Orbital 8 9 10 11
1 Li :px -3.6985 4.5685 -1.0734 1.7347
2 Li :px 1.2902 -1.0619 0.4016 -0.9585
3 Li :px 1.6052 -2.1316 0.4543 -0.6490
4 Li :dxz -1.0680 -0.6770 -0.5411 0.7664
5 Li :dxz 0.2213 0.0979 -0.4662 -0.0980
6 Li :fxxx 0.3208 -0.3141 0.0316 -0.0562
7 Li :fxyy 0.3208 -0.3141 0.0316 -0.0562
8 Li :fxzz -0.4894 -0.8068 -0.4863 0.3323
9 F :px 0.2807 0.1545 -0.2023 0.2486
10 F :px 0.0452 0.0187 -1.5554 -0.1061
11 F :px 0.7482 0.5713 2.5190 -1.0280
12 F :dxz 0.0178 0.0094 0.0086 -0.0045
13 F :dxz -0.0249 -0.0421 0.0452 1.1117
14 F :fxxx -0.0047 -0.0027 0.1049 0.0144
15 F :fxyy -0.0047 -0.0027 0.1049 0.0144
16 F :fxzz -0.0037 -0.0005 0.1051 0.0114
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.2744 -0.2645 0.1819 0.0648 -3.6887 -0.2534 0.0000
2 Li :py 0.0862 0.5058 1.6491 -0.8440 3.9546 0.2362 -0.0000
3 Li :py 0.1103 -1.0891 -1.1471 0.2836 0.7067 0.0684 -0.0000
4 Li :dyz -0.0224 -0.0198 0.0286 0.2416 0.1871 -1.0516 -0.0000
5 Li :dyz -0.0353 0.1399 -0.3588 -1.1820 -0.2366 0.7595 -0.0000
6 Li :fxxy 0.0035 -0.0182 -0.0572 0.0264 -0.1973 -0.1117 -0.6124
7 Li :fyyy 0.0035 -0.0182 -0.0572 0.0264 -0.1973 -0.1117 0.2041
8 Li :fyzz -0.0072 -0.0135 -0.0599 0.0592 -0.1868 0.4512 -0.0000
9 F :py -0.9099 0.0678 -0.1101 0.2859 0.1348 0.0303 0.0000
10 F :py 0.0013 0.0088 -0.0007 -0.1760 -0.0340 -0.0269 -0.0000
11 F :py -0.0501 -0.0005 -0.0085 0.2345 0.0910 -0.1667 0.0000
13 F :dyz 0.0120 -0.0010 -0.0010 0.0094 0.0156 0.0304 -0.0000
14 F :fxxy -0.0003 -0.0006 0.0001 0.0132 0.0028 0.0025 -0.0003
15 F :fyyy -0.0003 -0.0006 0.0001 0.0132 0.0028 0.0025 0.0001
16 F :fyzz -0.0013 -0.0006 -0.0002 0.0131 0.0013 0.0023 -0.0000
Orbital 8 9 10 11
1 Li :py -3.6985 4.5685 -1.0734 1.7347
2 Li :py 1.2902 -1.0619 0.4016 -0.9585
3 Li :py 1.6052 -2.1316 0.4543 -0.6490
4 Li :dyz -1.0680 -0.6770 -0.5411 0.7664
5 Li :dyz 0.2213 0.0979 -0.4662 -0.0980
6 Li :fxxy 0.3208 -0.3141 0.0316 -0.0562
7 Li :fyyy 0.3208 -0.3141 0.0316 -0.0562
8 Li :fyzz -0.4894 -0.8068 -0.4863 0.3323
9 F :py 0.2807 0.1545 -0.2023 0.2486
10 F :py 0.0452 0.0187 -1.5554 -0.1061
11 F :py 0.7482 0.5713 2.5190 -1.0280
12 F :dyz 0.0178 0.0094 0.0086 -0.0045
13 F :dyz -0.0249 -0.0421 0.0452 1.1117
14 F :fxxy -0.0047 -0.0027 0.1049 0.0144
15 F :fyyy -0.0047 -0.0027 0.1049 0.0144
16 F :fyzz -0.0037 -0.0005 0.1051 0.0114
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2404 1.2038 0.8172 -0.1472 0.0427 0.0506
2 Li :dxy 1.1619 -0.7791 -0.4715 0.0251 -0.0241 -0.0059
3 Li :fxyz -0.0489 -0.5696 0.8185 -0.2404 0.0333 0.0861
4 F :dxy 0.0007 -0.0029 0.0089 -0.0107 -0.0229 1.1647
5 F :dxy 0.0069 0.0074 0.0125 1.0376 0.0020 -0.6058
6 F :fxyz -0.0007 -0.0012 0.0004 -0.0011 1.0008 0.0241
Total CPU time used in SIRIUS : 0.64 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:50:18 2019
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -107.2933042833595039
Iter. 1: Coupled cluster CC2 energy : -107.2931203130357005
Iter. 2: Coupled cluster CC2 energy : -107.2965393311998810
Iter. 3: Coupled cluster CC2 energy : -107.2978096027650139
Iter. 4: Coupled cluster CC2 energy : -107.2976826454906671
Iter. 5: Coupled cluster CC2 energy : -107.2976587561727939
Iter. 6: Coupled cluster CC2 energy : -107.2976962882917462
Iter. 7: Coupled cluster CC2 energy : -107.2977006633011143
Iter. 8: Coupled cluster CC2 energy : -107.2976987257117401
Iter. 9: Coupled cluster CC2 energy : -107.2976987796555761
Iter. 10: Coupled cluster CC2 energy : -107.2976986598449542
Iter. 11: Coupled cluster CC2 energy : -107.2976986301242874
Iter. 12: Coupled cluster CC2 energy : -107.2976986274485682
CC2 energy converged to within 0.10D-07 is -107.297698627449
Final 2-norm of the CC vector function: 2.73660122D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9810776771
Total MP2 energy: -107.2933042834
Total CC2 energy: -107.2976986274
+--------------------------------------------+
! 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: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2184861838 5.9453114915
2 0.2735838885 7.4445963046
3 0.2793533206 7.6015905372
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.079212443663423
@@ 1 2 -107.024114738912346
@@ 1 3 -107.018345306848985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9550 %
Double Excitation Contribution : 8.0450 %
||T1||/||T2|| : 3.3808
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 | 85 | | 0.867339 |
| 1 1 | 2 4 | 86 | | -0.305362 |
| 1 1 | 3 4 | 87 | | 0.193457 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.065804 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.062712 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.084068 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.059072 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.062712 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.084068 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.059072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191786
Printed all double excitations greater than 0.056727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3942 %
Double Excitation Contribution : 7.6058 %
||T1||/||T2|| : 3.4854
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 | 113 | | -0.600883 |
| 2 2 | 2 1 | 114 | | 0.292278 |
| 3 3 | 1 1 | 128 | | 0.600883 |
| 3 3 | 2 1 | 129 | | -0.292278 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064984 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.070561 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.055710 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.055710 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064984 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.070561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.192244
Printed all double excitations greater than 0.055157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2055 %
Double Excitation Contribution : 8.7945 %
||T1||/||T2|| : 3.2204
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 | 113 | | 0.621616 |
| 2 2 | 2 1 | 114 | | -0.251664 |
| 3 3 | 1 1 | 128 | | 0.621616 |
| 3 3 | 2 1 | 129 | | -0.251664 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065214 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.071820 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.070806 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.061697 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.061697 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065214 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.071820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059311
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2175036940 5.9185765854
2 0.2686848815 7.3112875428
3 0.2722694200 7.4088277969
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.080194933414759
@@ 1 2 -107.029013745915634
@@ 1 3 -107.025429207424523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7845 %
Double Excitation Contribution (+/-): 1.1776 % / 2.0379 %
||T1||/||T2|| : 5.4863
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 | 85 | | 0.883640 |
| 1 1 | 2 4 | 86 | | -0.318773 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.039049 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.042759 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.039049 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.042759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.196758
Printed all double excitations greater than 0.035864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4053 %
Double Excitation Contribution (+/-): 1.0619 % / 1.5328 %
||T1||/||T2|| : 6.1270
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 | 113 | | 0.597372 |
| 2 2 | 2 1 | 114 | | -0.318047 |
| 3 3 | 1 1 | 128 | | 0.597372 |
| 3 3 | 2 1 | 129 | | -0.318047 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.007212 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.008045 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006719 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.008757 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.011456 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.006739 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.014134 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.014653 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.006601 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.007094 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.011396 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.012317 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.017136 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.017787 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.009120 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.009420 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.011090 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011572 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.009013 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009709 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.013012 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.013880 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.012967 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.013929 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006919 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007371 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.007212 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.008045 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006719 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.008757 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.011456 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.006739 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.014134 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.014653 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.006601 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.007094 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.011396 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.012317 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.017136 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.017787 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.009120 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009420 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.011090 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.011572 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.009013 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009709 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.013012 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.013880 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.012967 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.013929 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006919 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007371 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.014823 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.030910 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.014183 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015348 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007614 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023662 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012502 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.006598 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008538 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011446 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.030410 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025513 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012828 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.027834 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.026849 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.013135 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.012228 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011720 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.013309 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.006836 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.018474 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.020735 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025513 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012828 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018438 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.013688 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.010821 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.008658 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007396 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008131 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009932 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.027834 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.026849 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.013688 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.010821 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.006676 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.013135 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.012228 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.008658 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011720 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013309 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.007396 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.006836 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.018474 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.020735 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008131 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009932 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014823 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.030910 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.014183 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015348 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007614 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023662 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.012502 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.006598 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008538 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011446 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006449 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007080 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007080 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006449 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007080 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.006443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2542 %
Double Excitation Contribution (+/-): 0.8069 % / 1.9390 %
||T1||/||T2|| : 5.9514
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 | 113 | | 0.609910 |
| 2 2 | 2 1 | 114 | | -0.306140 |
| 3 3 | 1 1 | 128 | | -0.609910 |
| 3 3 | 2 1 | 129 | | 0.306140 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.034082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.033141
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.2086670254 5.6781185990
2 0.2845192739 7.7421632784
3 0.2919120870 7.9433319536
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.089031602089634
@@ 2 2 -107.013179353505819
@@ 2 3 -107.005786540494896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8395 %
Double Excitation Contribution : 8.1605 %
||T1||/||T2|| : 3.3547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.865690 |
| 1 2 | 2 1 | 62 | | -0.309976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062578 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.082310 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.058221 |
| 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.058168 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.074748 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.094787 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.066334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.191666
Printed all double excitations greater than 0.057133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1038 %
Double Excitation Contribution : 7.8962 %
||T1||/||T2|| : 3.4153
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 | | 0.846961 |
| 2 1 | 2 4 | 47 | | -0.416349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061067 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.085275 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.058745 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.058446 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.083657 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.058667 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.061230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.191941
Printed all double excitations greater than 0.056200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2204 %
Double Excitation Contribution : 7.7796 %
||T1||/||T2|| : 3.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.253397 |
| 1 2 | 2 1 | 62 | | 0.803488 |
| 1 2 | 3 1 | 63 | | 0.374344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.059863 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.092242 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064683 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.077876 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.057068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.192063
Printed all double excitations greater than 0.055784
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.2082058827 5.6655702702
2 0.2835159378 7.7148611135
3 0.2894075173 7.8751791460
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.089492744701445
@@ 2 2 -107.014182689633344
@@ 2 3 -107.008291110165473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0252 %
Double Excitation Contribution (+/-): 0.9459 % / 2.0289 %
||T1||/||T2|| : 5.7110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.883600 |
| 1 2 | 2 1 | 62 | | -0.328684 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.038582 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.041954 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.047588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.197003
Printed all double excitations greater than 0.034495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9629 %
Double Excitation Contribution (+/-): 1.0506 % / 1.9864 %
||T1||/||T2|| : 5.6504
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 | | 0.861633 |
| 2 1 | 2 4 | 47 | | -0.435510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.037980 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.042835 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.038972 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.042460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1398 %
Double Excitation Contribution (+/-): 0.9108 % / 1.9494 %
||T1||/||T2|| : 5.8278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.276738 |
| 1 2 | 2 1 | 62 | | 0.806832 |
| 1 2 | 3 1 | 63 | | 0.384876 |
| 1 2 | 4 1 | 64 | | 0.208161 |
| 1 2 | 6 1 | 66 | | -0.200490 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.042798 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (+) 8792 | -0.034481 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.038899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197119
Printed all double excitations greater than 0.033824
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 68
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 0.2086670254 5.6781185990
2 0.2845192739 7.7421632784
3 0.2919120870 7.9433319536
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.089031602089648
@@ 3 2 -107.013179353505819
@@ 3 3 -107.005786540494910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8395 %
Double Excitation Contribution : 8.1605 %
||T1||/||T2|| : 3.3547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.865690 |
| 1 3 | 2 1 | 68 | | -0.309976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.058168 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.074748 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.094787 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.066334 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062578 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.082310 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.058221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.191666
Printed all double excitations greater than 0.057133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1038 %
Double Excitation Contribution : 7.8962 %
||T1||/||T2|| : 3.4153
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 | | 0.846961 |
| 3 1 | 2 4 | 47 | | -0.416349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.058446 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.083657 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.058667 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061067 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.085275 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.058745 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.061230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.191941
Printed all double excitations greater than 0.056200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2204 %
Double Excitation Contribution : 7.7796 %
||T1||/||T2|| : 3.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.253397 |
| 1 3 | 2 1 | 68 | | 0.803488 |
| 1 3 | 3 1 | 69 | | 0.374344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.077876 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.057068 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.059863 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.092242 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.192063
Printed all double excitations greater than 0.055784
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 68
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 0.2082058827 5.6655702702
2 0.2835159378 7.7148611135
3 0.2894075173 7.8751791460
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.089492744701460
@@ 3 2 -107.014182689633344
@@ 3 3 -107.008291110165487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0252 %
Double Excitation Contribution (+/-): 0.9459 % / 2.0289 %
||T1||/||T2|| : 5.7110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.883600 |
| 1 3 | 2 1 | 68 | | -0.328684 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.047588 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.041954 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.038582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.197003
Printed all double excitations greater than 0.034495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9629 %
Double Excitation Contribution (+/-): 1.0506 % / 1.9864 %
||T1||/||T2|| : 5.6504
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 | | 0.861633 |
| 3 1 | 2 4 | 47 | | -0.435510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.042460 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037980 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.042835 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.038972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1398 %
Double Excitation Contribution (+/-): 0.9108 % / 1.9494 %
||T1||/||T2|| : 5.8278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.276738 |
| 1 3 | 2 1 | 68 | | 0.806832 |
| 1 3 | 3 1 | 69 | | 0.384876 |
| 1 3 | 4 1 | 70 | | 0.208161 |
| 1 3 | 6 1 | 72 | | -0.200490 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.038899 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.042798 |
| 3 1 2 2 | 4 13 1 1 | 28 73 | (+) 17264 | 0.034481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197119
Printed all double excitations greater than 0.033824
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2735835561 7.4445872598
2 0.2748599052 7.4793184847
3 0.3494349262 9.5086080334
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.024115071304578
@@ 4 2 -107.022838722232649
@@ 4 3 -106.948263701242396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9804 %
Double Excitation Contribution : 8.0196 %
||T1||/||T2|| : 3.3867
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 | 40 | | 0.599607 |
| 2 3 | 2 1 | 41 | | -0.291663 |
| 3 2 | 1 1 | 25 | | 0.599462 |
| 3 2 | 2 1 | 26 | | -0.291590 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.066729 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.059242 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.059256 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.066745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.191813
Printed all double excitations greater than 0.056638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2549 %
Double Excitation Contribution : 7.7451 %
||T1||/||T2|| : 3.4513
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 | 40 | | -0.602074 |
| 2 3 | 2 1 | 41 | | 0.289085 |
| 3 2 | 1 1 | 25 | | 0.602222 |
| 3 2 | 2 1 | 26 | | -0.289154 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.066492 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.059385 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.059369 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.066474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.192099
Printed all double excitations greater than 0.055660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8006 %
Double Excitation Contribution : 8.1994 %
||T1||/||T2|| : 3.3460
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 | 40 | | 0.300270 |
| 2 3 | 2 1 | 41 | | 0.588297 |
| 3 2 | 1 1 | 25 | | 0.300425 |
| 3 2 | 2 1 | 26 | | 0.588596 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.063352 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.063386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.191625
Printed all double excitations greater than 0.057269
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2722718769 7.4088946526
2 0.2745632798 7.4712468965
3 0.3487437240 9.4897994648
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.025426750522740
@@ 4 2 -107.023135347650850
@@ 4 3 -106.948954903441532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2541 %
Double Excitation Contribution (+/-): 0.8069 % / 1.9390 %
||T1||/||T2|| : 5.9513
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 | 40 | | 0.609995 |
| 2 3 | 2 1 | 41 | | -0.306152 |
| 3 2 | 1 1 | 25 | | 0.609859 |
| 3 2 | 2 1 | 26 | | -0.306082 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.033407 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.033415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.033141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1170 %
Double Excitation Contribution (+/-): 0.8367 % / 2.0463 %
||T1||/||T2|| : 5.8039
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 | 40 | | -0.617225 |
| 2 3 | 2 1 | 41 | | 0.297207 |
| 3 2 | 1 1 | 25 | | 0.617360 |
| 3 2 | 2 1 | 26 | | -0.297270 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.034289 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197096
Printed all double excitations greater than 0.033959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9458 %
Double Excitation Contribution (+/-): 0.9587 % / 2.0955 %
||T1||/||T2|| : 5.6340
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 | 40 | | 0.318356 |
| 2 3 | 2 1 | 41 | | 0.597432 |
| 3 2 | 1 1 | 25 | | 0.318541 |
| 3 2 | 2 1 | 26 | | 0.597788 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007046 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007041 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010996 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014850 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020150 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.008255 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008101 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013816 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.008768 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.011490 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.013355 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.014913 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010854 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011856 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.017074 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.018445 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.017386 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019281 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.025319 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.028168 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009196 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.013981 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.012827 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013506 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.018860 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.019941 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.008398 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.008657 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.007502 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.008152 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009375 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009757 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007084 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007921 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008451 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.007086 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007680 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008096 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013807 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (+) 14578 | 0.007054 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.008054 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.013326 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.014307 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.026021 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.017381 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019270 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.028149 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.013971 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013498 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.019930 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009658 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.026034 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012971 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017071 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017866 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.008528 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007028 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011220 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012300 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.010792 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.011355 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.009517 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.010343 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.012705 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.013563 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.013333 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.014314 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009650 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012962 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017856 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.008763 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.011483 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.019375 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021641 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.031857 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.015545 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.015319 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007040 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022718 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008403 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.008662 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.007505 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.008156 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009380 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.009762 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007089 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007926 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008457 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.007090 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007685 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (+) 12448 | 0.007058 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.008059 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.019380 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021654 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.031879 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015557 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.015328 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007044 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022730 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007024 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012292 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010986 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014841 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020140 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.008252 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.013346 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.014904 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.010846 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.011847 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.017062 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.018432 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.010786 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.011348 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.009512 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.010338 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.012698 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.013556 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017062 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.025301 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.012819 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.008524 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009189 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011212 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.018850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.006990
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.2976986274485682
Iter. 1: Coupled cluster CCSD energy : -107.2878096068121607
Iter. 2: Coupled cluster CCSD energy : -107.2911853368211865
Iter. 3: Coupled cluster CCSD energy : -107.2930831031534495
Iter. 4: Coupled cluster CCSD energy : -107.2929154861885905
Iter. 5: Coupled cluster CCSD energy : -107.2928480590454825
Iter. 6: Coupled cluster CCSD energy : -107.2928307766783007
Iter. 7: Coupled cluster CCSD energy : -107.2928205826158887
Iter. 8: Coupled cluster CCSD energy : -107.2928155328134778
Iter. 9: Coupled cluster CCSD energy : -107.2928163707080387
Iter. 10: Coupled cluster CCSD energy : -107.2928164393601662
Iter. 11: Coupled cluster CCSD energy : -107.2928165974325339
Iter. 12: Coupled cluster CCSD energy : -107.2928166200558451
Iter. 13: Coupled cluster CCSD energy : -107.2928165898274244
Iter. 14: Coupled cluster CCSD energy : -107.2928165674804291
Iter. 15: Coupled cluster CCSD energy : -107.2928165633860687
CCSD energy converged to within 0.10D-07 is -107.292816563386
Final 2-norm of the CC vector function: 9.69317317D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9810776771
Total RSTAR energy: -107.2976986274
Total CCSD energy: -107.2928165634
+--------------------------------------------+
! 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: 20710
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 0.2589710507 7.0469607590
2 0.3047214876 8.2918934762
3 0.3212180466 8.7407876804
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.033845512717818
@@ 1 2 -106.988095075782169
@@ 1 3 -106.971598516814211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3191 %
Double Excitation Contribution : 4.6809 %
||T1||/||T2|| : 4.5126
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 | 85 | | 0.860148 |
| 1 1 | 2 4 | 86 | | -0.346687 |
| 1 1 | 3 4 | 87 | | 0.195277 |
| 1 1 | 4 4 | 88 | | -0.203196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.049999 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | 4936 | -0.043825 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.053151 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.047483 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.053151 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.047483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195263
Printed all double excitations greater than 0.043271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2443 %
Double Excitation Contribution : 4.7557 %
||T1||/||T2|| : 4.4752
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 | 113 | | -0.578019 |
| 2 2 | 2 1 | 114 | | 0.337115 |
| 3 3 | 1 1 | 128 | | 0.578019 |
| 3 3 | 2 1 | 129 | | -0.337115 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.050766 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.050766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.195186
Printed all double excitations greater than 0.043615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0847 %
Double Excitation Contribution : 4.9153 %
||T1||/||T2|| : 4.3983
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 | 113 | | 0.628064 |
| 2 2 | 2 1 | 114 | | -0.264648 |
| 3 3 | 1 1 | 128 | | 0.628064 |
| 3 3 | 2 1 | 129 | | -0.264648 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.051268 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.045922 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.051268 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.045922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.195023
Printed all double excitations greater than 0.044341
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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 0.2564418060 6.9781365097
2 0.2957081187 8.0466272320
3 0.3014545302 8.2029950426
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.036374757417036
@@ 1 2 -106.997108444685949
@@ 1 3 -106.991362033205618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3514 %
Double Excitation Contribution (+/-): 0.4876 % / 1.1610 %
||T1||/||T2|| : 7.7239
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 | 85 | | 0.860317 |
| 1 1 | 2 4 | 86 | | -0.358194 |
| 1 1 | 4 4 | 88 | | -0.228016 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.026679 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.026679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5920 %
Double Excitation Contribution (+/-): 0.5057 % / 0.9023 %
||T1||/||T2|| : 8.3680
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 | 113 | | 0.556691 |
| 2 2 | 2 1 | 114 | | -0.360277 |
| 3 3 | 1 1 | 128 | | 0.556691 |
| 3 3 | 2 1 | 129 | | -0.360277 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.004762 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006088 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005360 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005727 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009101 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005690 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.007371 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.008214 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.004782 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.005592 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.006082 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.006782 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.010571 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.011804 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.007562 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.008278 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007119 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.008157 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.004998 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.005769 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.006730 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.004994 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.008617 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.010215 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.005083 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.006046 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.008743 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.010490 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006189 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007204 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.004762 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006088 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.005360 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005727 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009101 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005690 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.007371 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.008214 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.004782 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.005592 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.006082 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.006782 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.010571 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.011804 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.007562 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.008278 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007119 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.008157 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.004998 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.005769 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.006730 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.004994 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.008617 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.010215 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.005083 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.006046 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008743 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010490 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006189 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007204 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007342 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.018854 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.009312 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.012863 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006444 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020201 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009651 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.005056 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008504 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012108 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005923 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.014256 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.014170 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.005860 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.016923 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.014940 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.008611 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.007251 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008519 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009713 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.004993 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012920 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015319 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014170 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.005860 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.013027 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011982 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007593 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.007525 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.006321 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.006510 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007720 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008998 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.016923 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.014940 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.011982 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007593 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.008946 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.008611 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.007251 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.007525 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008519 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009713 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.006321 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.006510 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.004993 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012920 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015319 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007720 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008998 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.007342 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.018854 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.009312 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.012863 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.006444 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020201 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009651 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.005056 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008504 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012108 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005923 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006537 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007097 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007097 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006537 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007097 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.004746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5025 %
Double Excitation Contribution (+/-): 0.3444 % / 1.1531 %
||T1||/||T2|| : 8.1103
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 | 113 | | 0.575993 |
| 2 2 | 2 1 | 114 | | -0.351394 |
| 3 3 | 1 1 | 128 | | -0.575993 |
| 3 3 | 2 1 | 129 | | 0.351394 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006503 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005717 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005783 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009553 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005722 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.007321 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.008607 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.005604 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.006167 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.007256 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.010562 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.012386 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.006938 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.008333 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007189 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.008530 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.004974 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.005881 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007031 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.004999 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.008785 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.010634 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.005953 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.008906 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.010904 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.005862 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007107 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006503 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005717 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005783 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009553 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005722 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.007321 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.008607 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.005604 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.006167 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.007256 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.010562 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.012386 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006938 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.008333 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.007189 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.008530 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | -0.004974 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.005881 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.007031 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.004999 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008785 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010634 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.005953 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.008906 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.010904 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.005862 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007107 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007968 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.020033 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.009846 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.013428 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006745 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021031 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009878 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.005119 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008457 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011930 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005283 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.016957 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.005521 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.016685 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.013708 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.020219 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.006538 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.010378 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008429 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.010694 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.005362 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013174 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016245 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.005521 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.016685 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.014779 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.006699 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.013569 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008475 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.005601 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007343 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007230 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009202 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.013708 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.020219 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.006699 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013569 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.009518 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.006538 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.010378 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.008475 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.008429 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.010694 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.005601 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007343 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.005362 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.013174 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.016245 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007230 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009202 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.007968 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.020033 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.009846 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.013428 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.006745 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.021031 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.009878 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.005119 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008457 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.011930 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.005283 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006780 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007349 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007239 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006780 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007239 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.004895
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.2438540794 6.6356070461
2 0.3212073405 8.7404963533
3 0.3254793616 8.8567439613
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.048962483972716
@@ 2 2 -106.971609222889910
@@ 2 3 -106.967337201771002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1087 %
Double Excitation Contribution : 4.8913 %
||T1||/||T2|| : 4.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.861354 |
| 1 2 | 2 1 | 62 | | -0.345397 |
| 1 2 | 4 1 | 64 | | -0.211385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.053255 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.047385 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.044832 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.067700 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.062649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3519 %
Double Excitation Contribution : 4.6481 %
||T1||/||T2|| : 4.5293
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 | | 0.808859 |
| 2 1 | 2 4 | 47 | | -0.485695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.052090 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.045646 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.050414 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.045134 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.044490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.043119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2851 %
Double Excitation Contribution : 4.7149 %
||T1||/||T2|| : 4.4955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.284167 |
| 1 2 | 2 1 | 62 | | 0.769305 |
| 1 2 | 3 1 | 63 | | 0.425522 |
| 1 2 | 6 1 | 66 | | -0.210326 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.062487 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.058964 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.048002 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.045133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.195228
Printed all double excitations greater than 0.043428
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.2413853503 6.5684295094
2 0.3188016171 8.6750332888
3 0.3215242386 8.7491195889
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.051431213095483
@@ 2 2 -106.974014946317624
@@ 2 3 -106.971292324802207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3857 %
Double Excitation Contribution (+/-): 0.4089 % / 1.2054 %
||T1||/||T2|| : 7.8068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.861802 |
| 1 2 | 2 1 | 62 | | -0.369548 |
| 1 2 | 4 1 | 64 | | -0.235144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.026788 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.033129 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.031158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4324 %
Double Excitation Contribution (+/-): 0.4302 % / 1.1373 %
||T1||/||T2|| : 7.9242
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 | | 0.808671 |
| 2 1 | 2 4 | 47 | | -0.505911 |
| 2 1 | 3 4 | 48 | | 0.208974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.025325 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.025290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4526 %
Double Excitation Contribution (+/-): 0.3865 % / 1.1608 %
||T1||/||T2|| : 7.9766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.321907 |
| 1 2 | 2 1 | 62 | | 0.753491 |
| 1 2 | 3 1 | 63 | | 0.434646 |
| 1 2 | 4 1 | 64 | | 0.213050 |
| 1 2 | 6 1 | 66 | | -0.241849 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.028543 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.028461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024879
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.2438540794 6.6356070461
2 0.3212073405 8.7404963533
3 0.3254793616 8.8567439613
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.048962483972716
@@ 3 2 -106.971609222889910
@@ 3 3 -106.967337201771016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1087 %
Double Excitation Contribution : 4.8913 %
||T1||/||T2|| : 4.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.861354 |
| 1 3 | 2 1 | 68 | | -0.345397 |
| 1 3 | 4 1 | 70 | | -0.211385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.044832 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.067700 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.062649 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.053255 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.047385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3519 %
Double Excitation Contribution : 4.6481 %
||T1||/||T2|| : 4.5293
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 | | 0.808859 |
| 3 1 | 2 4 | 47 | | -0.485695 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.050414 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.045134 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.052090 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.045646 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.044490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.043119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2851 %
Double Excitation Contribution : 4.7149 %
||T1||/||T2|| : 4.4955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.284167 |
| 1 3 | 2 1 | 68 | | 0.769305 |
| 1 3 | 3 1 | 69 | | 0.425522 |
| 1 3 | 6 1 | 72 | | -0.210326 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.048002 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.045133 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.062487 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.058964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.195228
Printed all double excitations greater than 0.043428
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.2413853503 6.5684295094
2 0.3188016171 8.6750332888
3 0.3215242386 8.7491195889
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.051431213095498
@@ 3 2 -106.974014946317624
@@ 3 3 -106.971292324802207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3857 %
Double Excitation Contribution (+/-): 0.4089 % / 1.2054 %
||T1||/||T2|| : 7.8068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.861802 |
| 1 3 | 2 1 | 68 | | -0.369548 |
| 1 3 | 4 1 | 70 | | -0.235144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.033129 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.031158 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.026788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4324 %
Double Excitation Contribution (+/-): 0.4302 % / 1.1373 %
||T1||/||T2|| : 7.9242
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 | | 0.808671 |
| 3 1 | 2 4 | 47 | | -0.505911 |
| 3 1 | 3 4 | 48 | | 0.208974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.025290 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.025325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4526 %
Double Excitation Contribution (+/-): 0.3865 % / 1.1608 %
||T1||/||T2|| : 7.9766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.321907 |
| 1 3 | 2 1 | 68 | | 0.753491 |
| 1 3 | 3 1 | 69 | | 0.434646 |
| 1 3 | 4 1 | 70 | | 0.213050 |
| 1 3 | 6 1 | 72 | | -0.241849 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.028543 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.028461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024879
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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 0.3047207409 8.2918731579
2 0.3060042332 8.3267987583
3 0.3863565418 10.5132963008
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.988095822468381
@@ 4 2 -106.986812330231032
@@ 4 3 -106.906460021589837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0622 %
Double Excitation Contribution : 4.9378 %
||T1||/||T2|| : 4.3877
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 | 40 | | 0.577463 |
| 2 3 | 2 1 | 41 | | -0.336790 |
| 3 2 | 1 1 | 25 | | 0.577462 |
| 3 2 | 2 1 | 26 | | -0.336789 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.045780 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.045780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.195000
Printed all double excitations greater than 0.044442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3052 %
Double Excitation Contribution : 4.6948 %
||T1||/||T2|| : 4.5055
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 | 40 | | -0.579436 |
| 2 3 | 2 1 | 41 | | 0.335596 |
| 3 2 | 1 1 | 25 | | 0.579434 |
| 3 2 | 2 1 | 26 | | -0.335594 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.045032 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.045032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.195249
Printed all double excitations greater than 0.043335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2132 %
Double Excitation Contribution : 4.7868 %
||T1||/||T2|| : 4.4599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.364364 |
| 2 3 | 2 1 | 41 | | 0.561199 |
| 3 2 | 1 1 | 25 | | 0.364463 |
| 3 2 | 2 1 | 26 | | 0.561352 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013232 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013228 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.009172 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.009266 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014306 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.014210 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.009263 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.014206 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.009170 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014302 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.012396 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.014055 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.015642 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.028898 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.012769 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.016443 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.028212 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.018677 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | -0.016901 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.013335 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.024845 |
| 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.009342 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.014676 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.026247 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.035395 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.019820 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.021547 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.010320 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.030970 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.010269 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.011457 |
| 4 1 1 1 | 5 18 2 3 | 11 74 | 12789 | 0.008804 |
| 4 1 1 1 | 1 18 3 3 | 13 74 | 12791 | -0.009710 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.009903 |
| 4 1 1 1 | 4 18 4 3 | 22 74 | 12800 | 0.009259 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | -0.010281 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.010550 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.014411 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | 0.011257 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.014515 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.013281 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.016438 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.028205 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.012553 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.011368 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.021962 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.014672 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.026240 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.035385 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.019815 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.021541 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.010317 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.030962 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.012053 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.011639 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.023250 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.009179 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012096 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021971 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | 0.016384 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014510 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.020339 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.021968 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.012050 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.011636 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.023243 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.009176 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.018672 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.018465 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.030297 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.043737 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.023744 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.027347 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.012933 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.040539 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.010284 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.010553 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.014415 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | 0.011260 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.014519 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.013284 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.012557 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.011371 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.018471 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.030304 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.043749 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.023750 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.027355 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.012937 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.040550 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.012392 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012093 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021965 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.014052 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.015637 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.028890 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.012765 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | -0.016897 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.013331 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.024838 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | 0.016379 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.014506 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.020334 |
| 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.009339 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.009900 |
| 3 2 2 2 | 7 1 1 1 | 31 113 | 14915 | 0.009256 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.010268 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.011454 |
| 2 2 3 2 | 11 1 1 1 | 50 113 | 14934 | 0.008802 |
| 2 2 3 2 | 13 1 1 1 | 52 113 | 14936 | -0.009707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.008751
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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 0.3014521856 8.2029312422
2 0.3055454885 8.3143156799
3 0.3851742876 10.4811255290
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.991364377826287
@@ 4 2 -106.987271074935009
@@ 4 3 -106.907642275738979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5025 %
Double Excitation Contribution (+/-): 0.3445 % / 1.1531 %
||T1||/||T2|| : 8.1103
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 | 40 | | 0.575987 |
| 2 3 | 2 1 | 41 | | -0.351395 |
| 3 2 | 1 1 | 25 | | 0.575990 |
| 3 2 | 2 1 | 26 | | -0.351396 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006781 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006781 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007240 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007350 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007350 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007240 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006503 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.005717 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005783 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009552 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009432 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013625 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.022278 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.011266 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.013626 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006716 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021099 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005722 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.005605 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006938 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.008333 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006661 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006699 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010422 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.006243 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005602 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.007038 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007231 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009059 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.007320 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.008606 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.006166 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.007255 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.010563 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.012386 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007190 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008530 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.005881 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.007031 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008785 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010634 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008906 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010904 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.013626 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006716 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021099 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005863 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007107 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.005520 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006661 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010422 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.006243 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.007038 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009059 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.005292 |
| 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | -0.005247 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007525 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.005520 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011029 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013709 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017972 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.006539 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.008957 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008429 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010493 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005391 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013174 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016176 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.004974 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.004999 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.005953 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005863 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007107 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005291 |
| 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | -0.005246 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006503 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007525 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011029 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017971 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.008957 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005722 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005009 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008121 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013024 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.007351 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.008763 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012072 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.007320 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.008606 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.006166 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.007255 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010563 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.012386 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007190 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008530 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.005881 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007031 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008786 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010634 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008906 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010904 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.005009 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008121 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013024 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.007351 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008763 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012072 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.005717 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005783 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009552 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010493 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.005391 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016176 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009432 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.013625 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.022278 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.011266 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.005605 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.006938 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008333 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.004974 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.004999 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.005953 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.013709 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006699 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008429 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.005602 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.006539 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013174 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.004895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4257 %
Double Excitation Contribution (+/-): 0.3568 % / 1.2175 %
||T1||/||T2|| : 7.9070
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 | 40 | | -0.587781 |
| 2 3 | 2 1 | 41 | | 0.341812 |
| 3 2 | 1 1 | 25 | | 0.587780 |
| 3 2 | 2 1 | 26 | | -0.341812 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006943 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006943 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007424 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007424 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007424 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007424 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006642 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.005841 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005893 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009738 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011279 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014888 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023197 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.011768 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.013997 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006886 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021606 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005549 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.005436 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006713 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.008066 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006752 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006856 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010290 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.006241 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005767 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006824 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007228 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008680 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.007447 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008754 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.006263 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.007394 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010730 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012584 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.007316 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.008678 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.005957 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007143 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008952 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010831 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009046 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011088 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.013997 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.006886 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.021606 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.005657 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.006872 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.005903 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.006752 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.010290 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.006241 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006824 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008680 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | -0.005703 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007815 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.005903 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011408 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014430 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018459 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.006877 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.009171 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008816 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010660 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005501 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013669 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016428 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.005745 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005657 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006872 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005703 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006642 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.007815 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.011408 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018459 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.009171 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.005549 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.007209 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.009254 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013312 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.007524 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008662 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.011819 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.007447 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.008754 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.006263 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.007394 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010730 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.012584 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007316 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008677 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.005957 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007143 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008952 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010831 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009046 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011088 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007209 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.009254 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013312 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.007524 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008662 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011819 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.005841 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005893 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009738 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010660 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.005501 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.016428 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.011279 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.014888 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.023197 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.011768 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.005436 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006713 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.008066 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.005745 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014430 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.006856 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008816 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005767 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.006877 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.013669 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.005019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4051 %
Double Excitation Contribution (+/-): 0.3979 % / 1.1970 %
||T1||/||T2|| : 7.8549
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 | 40 | | 0.386614 |
| 2 3 | 2 1 | 41 | | 0.557322 |
| 3 2 | 1 1 | 25 | | 0.386599 |
| 3 2 | 2 1 | 26 | | 0.557297 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006561 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006561 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007013 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007110 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007110 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007013 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.006565 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006349 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.010070 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015502 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.007376 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008839 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014938 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.005614 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009280 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.006922 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.008470 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.005683 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.006644 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.010324 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.012417 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.009300 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009941 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.013661 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.017244 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008865 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008340 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.010508 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.005078 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012385 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015352 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.005611 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.005437 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.005545 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.006634 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.007634 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.005095 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.005941 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006433 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007660 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.005678 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007034 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008839 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014939 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.006246 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.005633 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.008944 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.010952 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013488 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.009300 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.009941 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.017245 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.008865 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.010508 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.005078 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015353 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013488 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.008387 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.011447 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.012550 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.006268 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.005610 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.005386 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006578 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009669 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011642 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.006801 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.008172 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006067 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007235 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.008282 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.010130 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.008944 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.010951 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.008387 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.012551 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.005610 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.005614 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009281 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010699 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.012560 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.021425 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.010950 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.013420 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.006388 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.020108 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.005437 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.005545 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006634 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.007634 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.005095 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.005941 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006433 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007659 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.005678 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007034 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.006246 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.005633 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.010698 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.012559 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.021425 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010949 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.013419 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.006387 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.020108 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.006565 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006578 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011643 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006349 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.010071 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015503 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.007376 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.006923 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.008470 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.005684 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.006644 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.010325 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.012418 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.006802 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.008172 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006068 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007235 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.008282 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.010130 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.011448 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.013661 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.005386 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008340 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.006268 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009670 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012386 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.005611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.005052
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.2928165633860687
Iter. 1: Coupled cluster CC3 energy : -107.3022492055077493
Iter. 2: Coupled cluster CC3 energy : -107.3016302847407246
Iter. 3: Coupled cluster CC3 energy : -107.3017495866835986
Iter. 4: Coupled cluster CC3 energy : -107.3018258021409252
Iter. 5: Coupled cluster CC3 energy : -107.3018355804268111
Iter. 6: Coupled cluster CC3 energy : -107.3018280706401129
Iter. 7: Coupled cluster CC3 energy : -107.3018286495071010
Iter. 8: Coupled cluster CC3 energy : -107.3018293811756081
Iter. 9: Coupled cluster CC3 energy : -107.3018291563810322
Iter. 10: Coupled cluster CC3 energy : -107.3018292385225294
Iter. 11: Coupled cluster CC3 energy : -107.3018292458961014
CC3 energy converged to within 0.10D-07 is -107.301829245896
Final 2-norm of the CC vector function: 1.23290580D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9810776771
Total RSTAR energy: -107.2928165634
Total CC3 energy: -107.3018292459
+--------------------------------------------+
! 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: 20710
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= 0.321218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2542311632 6.9179818592
2 0.3037537732 8.2655606269
3 0.3168488401 8.6218955238
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.047598082723638
@@ 1 2 -106.998075472729752
@@ 1 3 -106.984980405818035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7281 %
Double Excitation Contribution : 9.2719 %
||T1||/||T2|| : 3.1281
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 | 85 | | 0.840373 |
| 1 1 | 2 4 | 86 | | -0.331819 |
| 1 1 | 3 4 | 87 | | 0.200213 |
| 1 1 | 4 4 | 88 | | -0.195925 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.070142 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068204 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.091423 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068204 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.091423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.190503
Printed all double excitations greater than 0.060899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8471 %
Double Excitation Contribution : 8.1529 %
||T1||/||T2|| : 3.3564
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 | 113 | | -0.565868 |
| 2 2 | 2 1 | 114 | | 0.333930 |
| 3 3 | 1 1 | 128 | | 0.565868 |
| 3 3 | 2 1 | 129 | | -0.333930 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065812 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.072487 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065812 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.072487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191674
Printed all double excitations greater than 0.057107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2908 %
Double Excitation Contribution : 9.7092 %
||T1||/||T2|| : 3.0495
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 | 113 | | 0.605156 |
| 2 2 | 2 1 | 114 | | -0.274507 |
| 3 3 | 1 1 | 128 | | 0.605156 |
| 3 3 | 2 1 | 129 | | -0.274507 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067549 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.075023 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.071785 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.065780 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.065780 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067549 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.075023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.190043
Printed all double excitations greater than 0.062319
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= 0.316849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254245 6.918354
2 0.303762 8.265773
3 0.316862 8.622245
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.984967556121561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7469 %
Double Excitation Contribution : 9.2531 %
||T1||/||T2|| : 3.1316
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 | 85 | | 0.840464 |
| 1 1 | 2 4 | 86 | | -0.331847 |
| 1 1 | 3 4 | 87 | | 0.200228 |
| 1 1 | 4 4 | 88 | | -0.195947 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.070086 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068074 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.091290 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068074 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.091290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.190522
Printed all double excitations greater than 0.060838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8581 %
Double Excitation Contribution : 8.1419 %
||T1||/||T2|| : 3.3589
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 | 113 | | -0.565917 |
| 2 2 | 2 1 | 114 | | 0.333937 |
| 3 3 | 1 1 | 128 | | 0.565917 |
| 3 3 | 2 1 | 129 | | -0.333937 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065735 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.072428 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065735 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.072428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191685
Printed all double excitations greater than 0.057068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3103 %
Double Excitation Contribution : 9.6897 %
||T1||/||T2|| : 3.0529
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 | 113 | | 0.605219 |
| 2 2 | 2 1 | 114 | | -0.274543 |
| 3 3 | 1 1 | 128 | | 0.605219 |
| 3 3 | 2 1 | 129 | | -0.274543 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067451 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.074946 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.071635 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.065692 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.065692 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067451 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.074946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.190063
Printed all double excitations greater than 0.062257
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= 0.303762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254287 6.919492
2 0.303768 8.265943
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.998061409148221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8022 %
Double Excitation Contribution : 9.1978 %
||T1||/||T2|| : 3.1420
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 | 85 | | 0.840732 |
| 1 1 | 2 4 | 86 | | -0.331945 |
| 1 1 | 3 4 | 87 | | 0.200263 |
| 1 1 | 4 4 | 88 | | -0.195998 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.069922 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.067686 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.090899 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.067686 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.090899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.190580
Printed all double excitations greater than 0.060656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8916 %
Double Excitation Contribution : 8.1084 %
||T1||/||T2|| : 3.3664
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 | 113 | | -0.566047 |
| 2 2 | 2 1 | 114 | | 0.333965 |
| 3 3 | 1 1 | 128 | | 0.566047 |
| 3 3 | 2 1 | 129 | | -0.333965 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065491 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.072239 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065491 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.072239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191720
Printed all double excitations greater than 0.056950
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254455 6.924081
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254455 6.924086
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 -107.047373777493306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9985 %
Double Excitation Contribution : 9.0015 %
||T1||/||T2|| : 3.1795
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 | 85 | | 0.841523 |
| 1 1 | 2 4 | 86 | | -0.332612 |
| 1 1 | 3 4 | 87 | | 0.200128 |
| 1 1 | 4 4 | 88 | | -0.196444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.069331 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.066274 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.089479 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.066274 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.089479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.190786
Printed all double excitations greater than 0.060005
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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= 0.301455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2525353448 6.8718362926
2 0.2965418836 8.0693151280
3 0.3013833576 8.2010583378
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.049293901144935
@@ 1 2 -107.005287362330890
@@ 1 3 -107.000445888307709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3560 %
Double Excitation Contribution (+/-): 1.3053 % / 2.3387 %
||T1||/||T2|| : 5.1422
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 | 85 | | 0.856156 |
| 1 1 | 2 4 | 86 | | -0.347393 |
| 1 1 | 3 4 | 87 | | 0.203473 |
| 1 1 | 4 4 | 88 | | -0.220220 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.041644 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.046265 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.041644 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.046265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196322
Printed all double excitations greater than 0.038178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4075 %
Double Excitation Contribution (+/-): 1.1252 % / 1.4673 %
||T1||/||T2|| : 6.1296
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 | 113 | | 0.556455 |
| 2 2 | 2 1 | 114 | | -0.358292 |
| 3 3 | 1 1 | 128 | | 0.556455 |
| 3 3 | 2 1 | 129 | | -0.358292 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007521 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009824 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.007605 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.013644 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.014246 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.008232 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.009033 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.009973 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.010675 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.016053 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.017113 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.010855 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.011428 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009723 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.010714 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007503 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008517 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009815 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.011466 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.006628 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009829 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.011672 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006949 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007978 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007521 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009824 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007605 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.013644 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.014246 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.008232 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.009033 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.009973 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.010675 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.016053 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.017113 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.010855 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.011428 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.009723 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.010714 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.007503 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.008517 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.009815 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.011466 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.006628 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009829 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011672 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006949 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007978 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012048 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.027993 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.013702 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015623 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007529 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022391 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014029 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007080 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010246 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013288 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029738 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.027780 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.010841 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.028740 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.024492 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.014883 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.011766 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011225 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012429 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014703 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017375 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.027780 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.010841 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023637 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.019113 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.012121 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.011958 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008071 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008243 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008495 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010072 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.028740 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.024492 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.019113 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.012121 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.011774 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.014883 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.011766 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.011958 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011225 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012429 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008071 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008243 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014703 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017375 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008495 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010072 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.012048 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027993 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.013702 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015623 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007529 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022391 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.014029 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.007080 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010246 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013288 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006942 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007599 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007599 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006942 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007599 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.006441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2403 %
Double Excitation Contribution (+/-): 0.6661 % / 2.0936 %
||T1||/||T2|| : 5.9359
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 | 113 | | 0.572651 |
| 2 2 | 2 1 | 114 | | -0.349851 |
| 3 3 | 1 1 | 128 | | -0.572651 |
| 3 3 | 2 1 | 129 | | 0.349851 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.008006 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006669 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.010278 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.013791 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.014882 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007747 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.009095 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.010142 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.011361 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.016161 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.017901 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.010179 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.011553 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009838 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011176 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007633 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008882 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009966 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.011908 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009967 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.012102 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007920 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.008006 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006669 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010278 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.013791 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.014882 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.007747 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.009095 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.010142 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.011361 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.016161 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.017901 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.010179 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.011553 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.009838 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.011176 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007633 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008882 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009966 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.011908 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009967 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.012102 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007920 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012961 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.029581 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.014425 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016267 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007856 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023232 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014381 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007183 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010253 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013164 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.032547 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.010902 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.030308 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.023781 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.032183 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.011253 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016780 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011156 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.013546 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015115 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.018167 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.010902 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.030308 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.025086 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011359 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.020490 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.012773 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.007373 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.009120 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008257 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010046 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.023781 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.032183 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.011359 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.020490 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.011964 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.011253 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.016780 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.012773 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.011156 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.013546 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.007373 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.009120 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.015115 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.018167 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008257 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.010046 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.012961 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.029581 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.014425 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.016267 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.007856 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.023232 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.014381 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007183 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010253 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.013164 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007165 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007834 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007732 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007165 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007732 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197221
Printed all double excitations greater than 0.006645
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= 0.301383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252534 6.871813
2 0.296541 8.069298
3 0.301383 8.201041
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.000446534411893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3560 %
Double Excitation Contribution (+/-): 1.3053 % / 2.3387 %
||T1||/||T2|| : 5.1422
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 | 85 | | 0.856156 |
| 1 1 | 2 4 | 86 | | -0.347393 |
| 1 1 | 3 4 | 87 | | 0.203473 |
| 1 1 | 4 4 | 88 | | -0.220220 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.041644 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.046265 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.041644 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.046265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196322
Printed all double excitations greater than 0.038178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4075 %
Double Excitation Contribution (+/-): 1.1252 % / 1.4673 %
||T1||/||T2|| : 6.1296
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 | 113 | | 0.556455 |
| 2 2 | 2 1 | 114 | | -0.358292 |
| 3 3 | 1 1 | 128 | | 0.556455 |
| 3 3 | 2 1 | 129 | | -0.358292 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007521 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009824 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.007605 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.013644 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.014246 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.008232 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.009033 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.009973 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.010675 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.016053 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.017113 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.010855 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.011428 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009723 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.010714 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007503 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008517 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009815 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.011466 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.006628 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009829 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.011672 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006949 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007978 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007521 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009824 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007605 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.013644 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.014246 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.008232 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.009033 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.009973 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.010675 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.016053 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.017113 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.010855 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.011428 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.009723 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.010714 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.007503 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.008517 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.009815 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.011466 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.006628 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009829 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011672 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006949 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007978 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012048 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.027993 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.013702 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015623 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007529 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022391 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014029 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007080 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010246 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013288 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029738 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.027780 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.010841 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.028740 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.024492 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.014883 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.011766 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011225 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012429 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014703 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017375 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.027780 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.010841 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023637 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.019113 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.012121 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.011958 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008071 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008243 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008495 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010072 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.028740 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.024492 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.019113 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.012121 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.011774 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.014883 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.011766 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.011958 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011225 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012429 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008071 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008243 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014703 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017375 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008495 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010072 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.012048 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027993 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.013702 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015623 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007529 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022391 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.014029 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.007080 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010246 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013288 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006942 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007599 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007599 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006942 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007599 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.006441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2403 %
Double Excitation Contribution (+/-): 0.6661 % / 2.0936 %
||T1||/||T2|| : 5.9359
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 | 113 | | 0.572651 |
| 2 2 | 2 1 | 114 | | -0.349851 |
| 3 3 | 1 1 | 128 | | -0.572651 |
| 3 3 | 2 1 | 129 | | 0.349851 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.008006 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006669 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.010278 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.013791 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.014882 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007747 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.009095 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.010142 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.011361 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.016161 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.017901 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.010179 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.011553 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009838 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011176 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007633 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008882 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009966 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.011908 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009967 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.012102 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007920 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.008006 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006669 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010278 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.013791 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.014882 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.007747 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.009095 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.010142 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.011361 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.016161 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.017901 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.010179 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.011553 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.009838 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.011176 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007633 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008882 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009966 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.011908 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009967 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.012102 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007920 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012961 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.029581 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.014425 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016267 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007856 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023232 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014381 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007183 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010253 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013164 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.032547 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.010902 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.030308 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.023781 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.032183 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.011253 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016780 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011156 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.013546 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015115 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.018167 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.010902 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.030308 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.025086 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011359 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.020490 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.012773 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.007373 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.009120 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008257 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010046 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.023781 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.032183 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.011359 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.020490 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.011964 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.011253 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.016780 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.012773 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.011156 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.013546 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.007373 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.009120 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.015115 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.018167 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008257 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.010046 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.012961 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.029581 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.014425 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.016267 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.007856 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.023232 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.014381 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007183 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010253 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.013164 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007165 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007834 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007732 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007165 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007732 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197221
Printed all double excitations greater than 0.006645
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= 0.296541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252559 6.872479
2 0.296544 8.069366
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.005285493278478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3654 %
Double Excitation Contribution (+/-): 1.3014 % / 2.3331 %
||T1||/||T2|| : 5.1491
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 | 85 | | 0.856214 |
| 1 1 | 2 4 | 86 | | -0.347384 |
| 1 1 | 3 4 | 87 | | 0.203457 |
| 1 1 | 4 4 | 88 | | -0.220231 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.041574 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.046191 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.041574 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.046191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196332
Printed all double excitations greater than 0.038129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4120 %
Double Excitation Contribution (+/-): 1.1229 % / 1.4652 %
||T1||/||T2|| : 6.1351
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 | 113 | | 0.556481 |
| 2 2 | 2 1 | 114 | | -0.358291 |
| 3 3 | 1 1 | 128 | | 0.556481 |
| 3 3 | 2 1 | 129 | | -0.358291 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007516 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009822 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.007591 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.013622 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.014224 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.008222 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.009022 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.009960 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.010661 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.016038 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.017096 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.010846 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.011418 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009717 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.010707 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007498 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008512 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009813 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.011463 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.006626 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009827 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.011670 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006948 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007976 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007516 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009822 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007591 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.013622 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.014224 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.008222 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.009022 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.009960 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.010661 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.016038 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.017096 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.010846 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.011418 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.009717 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.010707 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.007498 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.008512 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.009813 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.011463 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.006626 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009827 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011670 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006948 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007976 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012027 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.027960 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.013691 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015617 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007526 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022387 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014013 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007073 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010242 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013286 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029680 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.027734 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.010822 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.028704 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.024458 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.014865 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.011752 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011219 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012423 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014699 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017370 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.027734 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.010822 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023604 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.019095 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.012106 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.011947 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008068 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008239 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008494 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010069 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.028704 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.024458 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.019095 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.012106 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.011771 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.014865 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.011752 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.011947 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011219 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012423 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008068 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008239 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014699 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017370 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008494 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010069 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.012027 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027960 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.013691 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015617 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007526 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022387 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.014013 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.007073 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010242 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013286 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006941 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007599 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007599 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006941 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007599 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.197395
Printed all double excitations greater than 0.006435
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252675 6.875626
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252676 6.875662
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.049153292543920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4492 %
Double Excitation Contribution (+/-): 1.2629 % / 2.2879 %
||T1||/||T2|| : 5.2118
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 | 85 | | 0.856493 |
| 1 1 | 2 4 | 86 | | -0.347674 |
| 1 1 | 3 4 | 87 | | 0.203302 |
| 1 1 | 4 4 | 88 | | -0.220562 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.040889 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.045542 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.040889 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.045542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196417
Printed all double excitations greater than 0.037687
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.325479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2410732322 6.5599363446
2 0.3185208826 8.6673941148
3 0.3247214733 8.8361207718
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.060756013679793
@@ 2 2 -106.983308363315857
@@ 2 3 -106.977107772571998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8496 %
Double Excitation Contribution : 9.1504 %
||T1||/||T2|| : 3.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.841149 |
| 1 2 | 2 1 | 62 | | -0.335008 |
| 1 2 | 4 1 | 64 | | -0.207073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066833 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.088676 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073767 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.100964 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.067741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.190630
Printed all double excitations greater than 0.060499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3860 %
Double Excitation Contribution : 8.6140 %
||T1||/||T2|| : 3.2572
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 | | 0.791790 |
| 2 1 | 2 4 | 47 | | -0.480022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061759 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.085035 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059989 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.083677 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.061129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191192
Printed all double excitations greater than 0.058699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5753 %
Double Excitation Contribution : 8.4247 %
||T1||/||T2|| : 3.2969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.272547 |
| 1 2 | 2 1 | 62 | | 0.756372 |
| 1 2 | 3 1 | 63 | | 0.418580 |
| 1 2 | 4 1 | 64 | | 0.196923 |
| 1 2 | 6 1 | 66 | | -0.205082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.059596 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.090387 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064188 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.076966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191390
Printed all double excitations greater than 0.058051
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= 0.324721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241073 6.559939
2 0.318520 8.667379
3 0.324721 8.836097
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 -106.977108647409153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8496 %
Double Excitation Contribution : 9.1504 %
||T1||/||T2|| : 3.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.841148 |
| 1 2 | 2 1 | 62 | | -0.335010 |
| 1 2 | 4 1 | 64 | | -0.207073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066833 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.088676 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073767 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.100964 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.067741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.190630
Printed all double excitations greater than 0.060499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3860 %
Double Excitation Contribution : 8.6140 %
||T1||/||T2|| : 3.2572
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 | | 0.791790 |
| 2 1 | 2 4 | 47 | | -0.480022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061759 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.085035 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059989 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.083677 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.061129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191192
Printed all double excitations greater than 0.058699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5753 %
Double Excitation Contribution : 8.4247 %
||T1||/||T2|| : 3.2969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.272548 |
| 1 2 | 2 1 | 62 | | 0.756371 |
| 1 2 | 3 1 | 63 | | 0.418581 |
| 1 2 | 4 1 | 64 | | 0.196923 |
| 1 2 | 6 1 | 66 | | -0.205082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.059596 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.090387 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064188 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.076966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191390
Printed all double excitations greater than 0.058051
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= 0.318520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241087 6.560305
2 0.318532 8.667700
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.983297125938336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8753 %
Double Excitation Contribution : 9.1247 %
||T1||/||T2|| : 3.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.841272 |
| 1 2 | 2 1 | 62 | | -0.335055 |
| 1 2 | 4 1 | 64 | | -0.207091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066645 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.088488 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073607 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.100794 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.067734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4092 %
Double Excitation Contribution : 8.5908 %
||T1||/||T2|| : 3.2620
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 | | 0.791941 |
| 2 1 | 2 4 | 47 | | -0.480010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061599 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.084870 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059822 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.083512 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.061063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191216
Printed all double excitations greater than 0.058620
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241240 6.564469
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241240 6.564470
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 -107.060589399008350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1404 %
Double Excitation Contribution : 8.8596 %
||T1||/||T2|| : 3.2074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.842535 |
| 1 2 | 2 1 | 62 | | -0.335578 |
| 1 2 | 4 1 | 64 | | -0.207361 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064649 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.086492 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071947 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.099053 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.067673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.190935
Printed all double excitations greater than 0.059530
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.321524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2395503743 6.5184972735
2 0.3168087397 8.6208043363
3 0.3213627907 8.7447263682
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.062278871566861
@@ 2 2 -106.985020506225283
@@ 2 3 -106.980466455207221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7209 %
Double Excitation Contribution (+/-): 0.9487 % / 2.3304 %
||T1||/||T2|| : 5.4310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.857266 |
| 1 2 | 2 1 | 62 | | -0.359540 |
| 1 2 | 4 1 | 64 | | -0.228916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.040703 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.045137 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.050503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196694
Printed all double excitations greater than 0.036217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8365 %
Double Excitation Contribution (+/-): 0.9921 % / 2.1714 %
||T1||/||T2|| : 5.5327
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 | | 0.804160 |
| 2 1 | 2 4 | 47 | | -0.503044 |
| 2 1 | 3 4 | 48 | | 0.201273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.042283 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.038413 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.042394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196811
Printed all double excitations greater than 0.035572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0207 %
Double Excitation Contribution (+/-): 0.8501 % / 2.1292 %
||T1||/||T2|| : 5.7066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.305565 |
| 1 2 | 2 1 | 62 | | 0.753369 |
| 1 2 | 3 1 | 63 | | 0.430585 |
| 1 2 | 4 1 | 64 | | 0.219383 |
| 1 2 | 6 1 | 66 | | -0.237017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.042360 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.038507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034521
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= 0.321363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239549 6.518449
2 0.316807 8.620758
3 0.321361 8.744682
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 -106.980468076325835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7209 %
Double Excitation Contribution (+/-): 0.9487 % / 2.3304 %
||T1||/||T2|| : 5.4310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.857266 |
| 1 2 | 2 1 | 62 | | -0.359539 |
| 1 2 | 4 1 | 64 | | -0.228916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.040703 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.045137 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.050503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196694
Printed all double excitations greater than 0.036217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8365 %
Double Excitation Contribution (+/-): 0.9921 % / 2.1714 %
||T1||/||T2|| : 5.5327
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 | | 0.804160 |
| 2 1 | 2 4 | 47 | | -0.503044 |
| 2 1 | 3 4 | 48 | | 0.201273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.042283 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.038413 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.042394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196811
Printed all double excitations greater than 0.035572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0207 %
Double Excitation Contribution (+/-): 0.8501 % / 2.1292 %
||T1||/||T2|| : 5.7066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.305564 |
| 1 2 | 2 1 | 62 | | 0.753370 |
| 1 2 | 3 1 | 63 | | 0.430585 |
| 1 2 | 4 1 | 64 | | 0.219384 |
| 1 2 | 6 1 | 66 | | -0.237017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.042360 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.038507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034521
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= 0.316807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239567 6.518949
2 0.316820 8.621123
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.985008806969020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7280 %
Double Excitation Contribution (+/-): 0.9464 % / 2.3256 %
||T1||/||T2|| : 5.4371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.857304 |
| 1 2 | 2 1 | 62 | | -0.359547 |
| 1 2 | 4 1 | 64 | | -0.228907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.040640 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.045074 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.050445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196701
Printed all double excitations greater than 0.036177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8429 %
Double Excitation Contribution (+/-): 0.9898 % / 2.1673 %
||T1||/||T2|| : 5.5385
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 | | 0.804208 |
| 2 1 | 2 4 | 47 | | -0.503049 |
| 2 1 | 3 4 | 48 | | 0.201258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.042226 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.038356 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.042336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035536
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239663 6.521564
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.062166170336724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8394 %
Double Excitation Contribution (+/-): 0.9074 % / 2.2533 %
||T1||/||T2|| : 5.5353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.857610 |
| 1 2 | 2 1 | 62 | | -0.360082 |
| 1 2 | 4 1 | 64 | | -0.229367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.039528 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.044029 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.049506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.196814
Printed all double excitations greater than 0.035556
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.325479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2410732322 6.5599363446
2 0.3185208826 8.6673941148
3 0.3247214733 8.8361207718
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.060756013679793
@@ 3 2 -106.983308363315857
@@ 3 3 -106.977107772571998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8496 %
Double Excitation Contribution : 9.1504 %
||T1||/||T2|| : 3.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.841149 |
| 1 3 | 2 1 | 68 | | -0.335008 |
| 1 3 | 4 1 | 70 | | -0.207073 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073767 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.100964 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.067741 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066833 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.088676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.190630
Printed all double excitations greater than 0.060499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3860 %
Double Excitation Contribution : 8.6140 %
||T1||/||T2|| : 3.2572
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 | | 0.791790 |
| 3 1 | 2 4 | 47 | | -0.480022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059989 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.083677 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061759 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.085035 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.061129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191192
Printed all double excitations greater than 0.058699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5753 %
Double Excitation Contribution : 8.4247 %
||T1||/||T2|| : 3.2969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.272547 |
| 1 3 | 2 1 | 68 | | 0.756372 |
| 1 3 | 3 1 | 69 | | 0.418580 |
| 1 3 | 4 1 | 70 | | 0.196923 |
| 1 3 | 6 1 | 72 | | -0.205082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.076966 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.059596 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.090387 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191390
Printed all double excitations greater than 0.058051
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= 0.324721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241073 6.559939
2 0.318520 8.667379
3 0.324721 8.836097
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 -106.977108647409153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8496 %
Double Excitation Contribution : 9.1504 %
||T1||/||T2|| : 3.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.841148 |
| 1 3 | 2 1 | 68 | | -0.335010 |
| 1 3 | 4 1 | 70 | | -0.207073 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073767 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.100964 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.067741 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066833 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.088676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.190630
Printed all double excitations greater than 0.060499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3860 %
Double Excitation Contribution : 8.6140 %
||T1||/||T2|| : 3.2572
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 | | 0.791790 |
| 3 1 | 2 4 | 47 | | -0.480022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059989 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.083677 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061759 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.085035 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.061129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191192
Printed all double excitations greater than 0.058699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5753 %
Double Excitation Contribution : 8.4247 %
||T1||/||T2|| : 3.2969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.272548 |
| 1 3 | 2 1 | 68 | | 0.756371 |
| 1 3 | 3 1 | 69 | | 0.418581 |
| 1 3 | 4 1 | 70 | | 0.196923 |
| 1 3 | 6 1 | 72 | | -0.205082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.076966 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.059596 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.090387 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191390
Printed all double excitations greater than 0.058051
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= 0.318520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241087 6.560305
2 0.318532 8.667700
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.983297125938336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8753 %
Double Excitation Contribution : 9.1247 %
||T1||/||T2|| : 3.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.841272 |
| 1 3 | 2 1 | 68 | | -0.335055 |
| 1 3 | 4 1 | 70 | | -0.207091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073607 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.100794 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.067734 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066645 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.088488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4092 %
Double Excitation Contribution : 8.5908 %
||T1||/||T2|| : 3.2620
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 | | 0.791941 |
| 3 1 | 2 4 | 47 | | -0.480010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059822 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.083512 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061599 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.084870 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.061063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191216
Printed all double excitations greater than 0.058620
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241240 6.564469
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241240 6.564470
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 -107.060589399008350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1404 %
Double Excitation Contribution : 8.8596 %
||T1||/||T2|| : 3.2074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.842535 |
| 1 3 | 2 1 | 68 | | -0.335578 |
| 1 3 | 4 1 | 70 | | -0.207361 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071947 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.099053 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.067673 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064649 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.086492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.190935
Printed all double excitations greater than 0.059530
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.321524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2395503743 6.5184972735
2 0.3168087397 8.6208043363
3 0.3213627907 8.7447263682
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.062278871566861
@@ 3 2 -106.985020506225283
@@ 3 3 -106.980466455207221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7209 %
Double Excitation Contribution (+/-): 0.9487 % / 2.3304 %
||T1||/||T2|| : 5.4310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.857266 |
| 1 3 | 2 1 | 68 | | -0.359540 |
| 1 3 | 4 1 | 70 | | -0.228916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.050503 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.045137 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.040703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196694
Printed all double excitations greater than 0.036217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8365 %
Double Excitation Contribution (+/-): 0.9921 % / 2.1714 %
||T1||/||T2|| : 5.5327
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 | | 0.804160 |
| 3 1 | 2 4 | 47 | | -0.503044 |
| 3 1 | 3 4 | 48 | | 0.201273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.042394 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.042283 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.038413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196811
Printed all double excitations greater than 0.035572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0207 %
Double Excitation Contribution (+/-): 0.8501 % / 2.1292 %
||T1||/||T2|| : 5.7066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.305565 |
| 1 3 | 2 1 | 68 | | 0.753369 |
| 1 3 | 3 1 | 69 | | 0.430585 |
| 1 3 | 4 1 | 70 | | 0.219383 |
| 1 3 | 6 1 | 72 | | -0.237017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.038507 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.042360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034521
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= 0.321363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239549 6.518449
2 0.316807 8.620758
3 0.321361 8.744682
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 -106.980468076325835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7209 %
Double Excitation Contribution (+/-): 0.9487 % / 2.3304 %
||T1||/||T2|| : 5.4310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.857266 |
| 1 3 | 2 1 | 68 | | -0.359539 |
| 1 3 | 4 1 | 70 | | -0.228916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.050503 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.045137 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.040703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196694
Printed all double excitations greater than 0.036217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8365 %
Double Excitation Contribution (+/-): 0.9921 % / 2.1714 %
||T1||/||T2|| : 5.5327
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 | | 0.804160 |
| 3 1 | 2 4 | 47 | | -0.503044 |
| 3 1 | 3 4 | 48 | | 0.201273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.042394 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.042283 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.038413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196811
Printed all double excitations greater than 0.035572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0207 %
Double Excitation Contribution (+/-): 0.8501 % / 2.1292 %
||T1||/||T2|| : 5.7066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.305564 |
| 1 3 | 2 1 | 68 | | 0.753370 |
| 1 3 | 3 1 | 69 | | 0.430585 |
| 1 3 | 4 1 | 70 | | 0.219384 |
| 1 3 | 6 1 | 72 | | -0.237017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.038507 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.042360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034521
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= 0.316807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239567 6.518949
2 0.316820 8.621123
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.985008806969006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7280 %
Double Excitation Contribution (+/-): 0.9464 % / 2.3256 %
||T1||/||T2|| : 5.4371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.857304 |
| 1 3 | 2 1 | 68 | | -0.359547 |
| 1 3 | 4 1 | 70 | | -0.228907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.050445 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.045074 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.040640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196701
Printed all double excitations greater than 0.036177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8429 %
Double Excitation Contribution (+/-): 0.9898 % / 2.1673 %
||T1||/||T2|| : 5.5385
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 | | 0.804208 |
| 3 1 | 2 4 | 47 | | -0.503049 |
| 3 1 | 3 4 | 48 | | 0.201258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.042336 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.042226 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.038356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035536
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239663 6.521564
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.062166170336724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8394 %
Double Excitation Contribution (+/-): 0.9074 % / 2.2533 %
||T1||/||T2|| : 5.5353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.857610 |
| 1 3 | 2 1 | 68 | | -0.360082 |
| 1 3 | 4 1 | 70 | | -0.229367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.049506 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.044029 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.039528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.196814
Printed all double excitations greater than 0.035556
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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= 0.386357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3036923732 8.2638898495
2 0.3050781365 8.3015983862
3 0.3848954785 10.4735387470
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.998136872671495
@@ 4 2 -106.996751109401444
@@ 4 3 -106.916933767365819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2504 %
Double Excitation Contribution : 8.7496 %
||T1||/||T2|| : 3.2294
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 | 40 | | 0.564016 |
| 2 3 | 2 1 | 41 | | -0.332870 |
| 3 2 | 1 1 | 25 | | 0.564016 |
| 3 2 | 2 1 | 26 | | -0.332870 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.066815 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.059797 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.059797 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.066815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.191050
Printed all double excitations greater than 0.059159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4532 %
Double Excitation Contribution : 8.5468 %
||T1||/||T2|| : 3.2711
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 | 40 | | -0.566220 |
| 2 3 | 2 1 | 41 | | 0.331335 |
| 3 2 | 1 1 | 25 | | 0.566223 |
| 3 2 | 2 1 | 26 | | -0.331337 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.066471 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.059999 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.059999 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.066471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.191262
Printed all double excitations greater than 0.058470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2814 %
Double Excitation Contribution : 8.7186 %
||T1||/||T2|| : 3.2357
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 | 40 | | 0.357316 |
| 2 3 | 2 1 | 41 | | 0.548565 |
| 3 2 | 1 1 | 25 | | 0.357411 |
| 3 2 | 2 1 | 26 | | 0.548713 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.063137 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.063153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.191083
Printed all double excitations greater than 0.059055
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= 0.384895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303696 8.263979
2 0.305083 8.301722
3 0.384900 10.473671
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.916928889886861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2548 %
Double Excitation Contribution : 8.7452 %
||T1||/||T2|| : 3.2303
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 | 40 | | 0.564033 |
| 2 3 | 2 1 | 41 | | -0.332876 |
| 3 2 | 1 1 | 25 | | 0.564034 |
| 3 2 | 2 1 | 26 | | -0.332876 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.066793 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.059776 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.059776 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.066793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.191055
Printed all double excitations greater than 0.059144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4582 %
Double Excitation Contribution : 8.5418 %
||T1||/||T2|| : 3.2722
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 | 40 | | -0.566260 |
| 2 3 | 2 1 | 41 | | 0.331307 |
| 3 2 | 1 1 | 25 | | 0.566260 |
| 3 2 | 2 1 | 26 | | -0.331307 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.066451 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.059976 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.059976 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.066451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.191268
Printed all double excitations greater than 0.058453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2862 %
Double Excitation Contribution : 8.7138 %
||T1||/||T2|| : 3.2367
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 | 40 | | 0.357330 |
| 2 3 | 2 1 | 41 | | 0.548576 |
| 3 2 | 1 1 | 25 | | 0.357424 |
| 3 2 | 2 1 | 26 | | 0.548723 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.063119 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.063135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059038
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= 0.305083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303769 8.265983
2 0.305144 8.303399
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.996684928684559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4882 %
Double Excitation Contribution : 8.5118 %
||T1||/||T2|| : 3.2785
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 | 40 | | 0.564865 |
| 2 3 | 2 1 | 41 | | -0.333154 |
| 3 2 | 1 1 | 25 | | 0.564865 |
| 3 2 | 2 1 | 26 | | -0.333154 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.065670 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.058518 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.058518 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.065670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.191299
Printed all double excitations greater than 0.058350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6979 %
Double Excitation Contribution : 8.3021 %
||T1||/||T2|| : 3.3234
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 | 40 | | -0.567126 |
| 2 3 | 2 1 | 41 | | 0.331541 |
| 3 2 | 1 1 | 25 | | 0.567126 |
| 3 2 | 2 1 | 26 | | -0.331541 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.065316 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.058705 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.058705 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.065316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057627
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303769 8.265978
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.998060133265938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4916 %
Double Excitation Contribution : 8.5084 %
||T1||/||T2|| : 3.2792
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 | 40 | | 0.564869 |
| 2 3 | 2 1 | 41 | | -0.333162 |
| 3 2 | 1 1 | 25 | | 0.564869 |
| 3 2 | 2 1 | 26 | | -0.333162 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.065649 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.058498 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.058498 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.065649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.191302
Printed all double excitations greater than 0.058338
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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= 0.385174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3013572010 8.2003465815
2 0.3048367448 8.2950297849
3 0.3840207590 10.4497364188
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.000472044871927
@@ 4 2 -106.996992501064469
@@ 4 3 -106.917808486856046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1474 %
Double Excitation Contribution (+/-): 0.6901 % / 2.1626 %
||T1||/||T2|| : 5.8357
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 | 40 | | 0.572458 |
| 2 3 | 2 1 | 41 | | -0.349640 |
| 3 2 | 1 1 | 25 | | 0.572458 |
| 3 2 | 2 1 | 26 | | -0.349640 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007174 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007174 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007748 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007846 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007846 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007748 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008067 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010287 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017669 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023391 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.033489 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.017015 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016592 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007769 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023258 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007983 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.009310 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.010345 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.011706 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.008294 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012156 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011655 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.016461 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009625 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007445 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008916 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008281 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.010065 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.014281 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.015327 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010396 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.011617 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.016486 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.018206 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009970 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.011302 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.007705 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.008957 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009993 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011938 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009987 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012127 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016592 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007769 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.023258 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007937 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011334 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.008294 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012156 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.016461 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009625 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.008916 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.010065 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.016128 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011334 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021229 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.024474 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.029631 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011569 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014867 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011283 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013473 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015165 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018251 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007937 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.008067 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.016128 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021229 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.029631 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014867 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009693 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013585 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.019058 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010658 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010595 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.013190 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.014281 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.015327 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.010396 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.011617 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.016486 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.018206 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009970 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011302 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007705 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.008957 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009993 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011938 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009987 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.012127 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009693 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013585 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.019058 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010658 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010595 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.013190 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010287 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013473 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.018251 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.017669 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023391 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.033489 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.017015 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007983 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.009310 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.010345 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.011706 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.024474 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.011655 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011283 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007445 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011569 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.015165 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.006756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0261 %
Double Excitation Contribution (+/-): 0.7250 % / 2.2488 %
||T1||/||T2|| : 5.7119
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 | 40 | | -0.582648 |
| 2 3 | 2 1 | 41 | | 0.341488 |
| 3 2 | 1 1 | 25 | | 0.582647 |
| 3 2 | 2 1 | 26 | | -0.341488 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.034517 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8290 %
Double Excitation Contribution (+/-): 0.9079 % / 2.2631 %
||T1||/||T2|| : 5.5259
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 | 40 | | 0.380104 |
| 2 3 | 2 1 | 41 | | 0.554771 |
| 3 2 | 1 1 | 25 | | 0.380090 |
| 3 2 | 2 1 | 26 | | 0.554749 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007496 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007596 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007597 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007497 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012397 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016519 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023609 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.011201 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010689 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016416 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009999 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.013163 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.014697 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009355 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010454 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.015859 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.017953 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.016686 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019386 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.024106 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.027831 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008062 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.014459 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011010 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013395 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.014194 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.017227 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008062 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009960 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010233 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.008299 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.009165 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.010662 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.011589 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007163 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007971 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007334 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008610 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007691 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010690 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016417 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007705 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.010063 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.012202 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.028859 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.016687 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019387 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.027833 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.014460 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013396 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.017228 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011505 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.028858 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015633 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.020501 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.021328 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.012159 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.009684 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007291 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008450 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011056 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013159 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.009319 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.010721 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007917 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009172 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.009387 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.011325 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.010063 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.012201 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011505 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015634 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.021329 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.009684 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010000 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.017387 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021783 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.031644 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.016420 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016283 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007378 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022103 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009960 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.010233 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.008299 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.009164 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010662 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.011589 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007163 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007971 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007333 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008610 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007690 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007705 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.017387 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021782 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.031643 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.016419 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016282 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007378 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022102 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008450 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013160 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012398 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016519 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023610 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.011201 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.013164 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.014698 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009356 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010455 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.015860 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.017954 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.009319 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.010722 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.007917 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009172 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.009388 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.011325 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020502 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.024107 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007291 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011010 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.012159 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008062 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011056 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.014194 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.196803
Printed all double excitations greater than 0.007123
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= 0.384021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301346 8.200041
2 0.304825 8.294722
3 0.384009 10.449407
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.917820591877543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1474 %
Double Excitation Contribution (+/-): 0.6901 % / 2.1626 %
||T1||/||T2|| : 5.8357
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 | 40 | | 0.572465 |
| 2 3 | 2 1 | 41 | | -0.349631 |
| 3 2 | 1 1 | 25 | | 0.572465 |
| 3 2 | 2 1 | 26 | | -0.349631 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007174 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007174 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007748 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007846 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007846 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007748 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008067 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010287 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017669 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023391 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.033489 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.017015 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016592 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007769 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023259 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007983 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.009309 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.010344 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.011706 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.008293 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012156 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011654 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.016460 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009624 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007445 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008916 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008281 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.010065 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.014281 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.015327 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010396 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.011617 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.016486 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.018206 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009970 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.011302 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.007705 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.008957 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009993 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011938 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009987 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012127 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016592 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007769 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.023259 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007936 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011335 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.008293 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012156 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.016460 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009624 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.008916 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.010065 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.016128 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011335 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021229 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.024474 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.029631 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011569 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014867 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011283 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013473 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015165 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018251 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007936 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.008067 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.016128 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021229 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.029631 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014867 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009693 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013585 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.019058 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010658 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010595 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.013190 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.014281 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.015327 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.010396 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.011617 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.016486 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.018206 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009970 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011302 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007705 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.008957 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009993 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011938 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009987 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.012127 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009693 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013585 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.019058 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010658 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010595 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.013190 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010287 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013473 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.018251 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.017669 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023391 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.033489 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.017015 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007983 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.009309 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.010344 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.011706 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.024474 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.011654 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011283 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007445 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011569 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.015165 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.006756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0261 %
Double Excitation Contribution (+/-): 0.7250 % / 2.2488 %
||T1||/||T2|| : 5.7119
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 | 40 | | -0.582648 |
| 2 3 | 2 1 | 41 | | 0.341488 |
| 3 2 | 1 1 | 25 | | 0.582647 |
| 3 2 | 2 1 | 26 | | -0.341488 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.034517 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8290 %
Double Excitation Contribution (+/-): 0.9079 % / 2.2631 %
||T1||/||T2|| : 5.5259
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 | 40 | | 0.380093 |
| 2 3 | 2 1 | 41 | | 0.554778 |
| 3 2 | 1 1 | 25 | | 0.380078 |
| 3 2 | 2 1 | 26 | | 0.554756 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007496 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007596 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007597 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007497 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012397 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016518 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023608 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.011200 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010689 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016416 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009999 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.013163 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.014697 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009355 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010454 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.015859 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.017953 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.016686 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019386 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.024106 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.027832 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008062 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.014459 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011010 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013396 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.014194 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.017228 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008062 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009960 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010233 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.008299 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.009165 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.010662 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.011589 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007163 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007971 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007333 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008610 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007690 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010689 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016416 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007706 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.010064 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.012202 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.028859 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.016687 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019387 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.027833 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.014460 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013396 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.017228 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011505 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.028858 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015633 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.020501 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.021328 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.012159 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.009684 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007291 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008450 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011055 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013159 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.009319 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.010721 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007917 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009172 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.009387 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.011325 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.010063 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.012202 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011505 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015633 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.021329 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.009684 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010000 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.017388 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021783 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.031644 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.016420 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016283 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007378 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022103 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009959 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.010232 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.008298 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.009164 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010662 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.011589 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007163 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007971 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007333 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008610 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007690 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007705 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.017387 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021782 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.031643 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.016419 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016282 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007378 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022102 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008450 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013160 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012398 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016519 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023609 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.011201 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.013164 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.014698 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009356 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010455 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.015860 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.017954 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.009319 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.010722 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.007918 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009172 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.009388 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.011325 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020501 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.024107 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007291 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011010 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.012159 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008062 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011056 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.014194 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.196803
Printed all double excitations greater than 0.007123
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= 0.304825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301386 8.201141
2 0.304885 8.296339
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.996944394614431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2368 %
Double Excitation Contribution (+/-): 0.6671 % / 2.0961 %
||T1||/||T2|| : 5.9321
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 | 40 | | 0.572730 |
| 2 3 | 2 1 | 41 | | -0.349748 |
| 3 2 | 1 1 | 25 | | 0.572730 |
| 3 2 | 2 1 | 26 | | -0.349748 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007167 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007167 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007734 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007836 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007836 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007734 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008009 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006672 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010280 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017112 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022786 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032877 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016709 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016477 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007733 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023208 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007751 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.009099 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.010181 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.011555 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007961 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011819 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011371 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.016128 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009456 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007375 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008842 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008256 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.010038 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.013812 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.014902 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010157 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.011377 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.016177 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.017918 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009846 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.011185 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.007639 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.008888 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009969 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011912 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009970 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012106 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016477 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007733 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.023208 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007919 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.010926 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007961 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011819 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.016128 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009456 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.008842 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.010038 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015488 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.010926 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020541 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023818 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028951 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011269 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014527 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011162 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013349 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015119 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018201 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007919 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.008009 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.015488 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020541 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.028951 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014527 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009396 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013276 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.018750 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010502 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010527 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.013161 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.013812 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.014902 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.010157 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.011377 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.016177 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.017918 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009846 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011185 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007639 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.008888 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009969 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011912 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009970 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.012106 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009396 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013276 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018750 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010502 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010527 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.013161 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006672 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010280 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013349 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.018201 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.017112 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022786 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.032877 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016709 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007751 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.009099 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.010181 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.011555 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023818 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.011371 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011162 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007375 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011269 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.015119 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.006649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1171 %
Double Excitation Contribution (+/-): 0.7007 % / 2.1822 %
||T1||/||T2|| : 5.8041
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 | 40 | | -0.583056 |
| 2 3 | 2 1 | 41 | | 0.341474 |
| 3 2 | 1 1 | 25 | | 0.583056 |
| 3 2 | 2 1 | 26 | | -0.341474 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007320 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007320 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007906 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007906 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007906 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007906 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008178 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006810 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010470 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.018287 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023817 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.033902 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.017241 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016875 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007913 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023714 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007628 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008942 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.009992 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.011318 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007888 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011778 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011644 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.015906 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009411 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007643 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008669 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008342 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009693 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.014119 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.015212 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.010360 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.011626 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.016490 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.018250 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.010038 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.011393 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007758 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009042 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.010162 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.012132 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010134 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012309 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.016875 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.007913 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.023714 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007724 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.011562 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007888 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.011778 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015906 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009411 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008669 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009693 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015897 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011562 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021062 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.024921 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.029630 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011789 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014843 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011671 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013579 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015697 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018483 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007724 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.008178 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.015897 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021062 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.029630 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.014843 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010643 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013895 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.018908 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.010570 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010439 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012945 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.014119 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.015212 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.010360 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.011626 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.016490 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.018250 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.010038 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011393 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007758 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009042 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.010162 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.012132 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.010134 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.012309 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.010643 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013895 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018908 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010570 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010439 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012945 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006810 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010470 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.013579 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.018483 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.018287 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.023817 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.033902 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.017241 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.007628 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.008942 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.009992 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.011318 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.024921 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.011644 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.011671 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007643 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.011789 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.015697 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197096
Printed all double excitations greater than 0.006792
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301384 8.201067
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.000445569854890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2399 %
Double Excitation Contribution (+/-): 0.6663 % / 2.0938 %
||T1||/||T2|| : 5.9356
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 | 40 | | 0.572747 |
| 2 3 | 2 1 | 41 | | -0.349746 |
| 3 2 | 1 1 | 25 | | 0.572747 |
| 3 2 | 2 1 | 26 | | -0.349746 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007166 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007166 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007734 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007835 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007835 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007734 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008006 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006670 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010278 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017089 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022758 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032847 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016698 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016474 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007732 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023206 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007746 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.009093 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.010177 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.011550 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007957 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011813 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011359 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.016121 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009453 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007372 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008841 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008255 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.010039 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.013795 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.014885 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010144 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.011364 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.016164 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.017905 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009840 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.011178 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.007634 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.008883 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009967 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011910 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009968 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012104 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016474 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007732 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.023206 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007919 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.010910 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007957 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011813 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.016121 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009453 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.008841 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.010039 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015467 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.010910 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020520 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023789 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028926 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011258 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014517 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011158 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013346 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015116 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018199 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007919 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.008006 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.015467 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020520 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.028926 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014517 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009390 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013267 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.018741 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010497 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010527 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.013163 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.013795 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.014885 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.010144 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.011364 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.016164 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.017905 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009840 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011178 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007634 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.008883 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009967 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011910 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009968 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.012104 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009390 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013267 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018741 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010497 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010527 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.013163 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006670 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010278 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013346 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.018199 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.017089 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022758 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.032847 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016698 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007746 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.009093 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.010177 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.011550 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023789 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.011359 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011158 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007372 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011258 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.015116 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197221
Printed all double excitations greater than 0.006645
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9810776771
Total MP2 energy: -107.2933042834
Total CC2 energy: -107.2976986274
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2184862 | 5.94531 | 47952.174 | 91.96 |
| ^1A1 | 2 | 0.2735839 | 7.44460 | 60044.723 | 92.39 |
| ^1A1 | 3 | 0.2793533 | 7.60159 | 61310.966 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2175037 | 5.91858 | 47736.543 | 96.78 |
| ^3A1 | 2 | 0.2686849 | 7.31129 | 58969.515 | 97.41 |
| ^3A1 | 3 | 0.2722694 | 7.40883 | 59756.230 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2086670 | 5.67812 | 45797.118 | 91.84 |
| ^1B1 | 2 | 0.2845193 | 7.74216 | 62444.762 | 92.10 |
| ^1B1 | 3 | 0.2919121 | 7.94333 | 64067.297 | 92.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2082059 | 5.66557 | 45695.909 | 97.03 |
| ^3B1 | 2 | 0.2835159 | 7.71486 | 62224.555 | 96.96 |
| ^3B1 | 3 | 0.2894075 | 7.87518 | 63517.608 | 97.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2086670 | 5.67812 | 45797.118 | 91.84 |
| ^1B2 | 2 | 0.2845193 | 7.74216 | 62444.762 | 92.10 |
| ^1B2 | 3 | 0.2919121 | 7.94333 | 64067.297 | 92.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2082059 | 5.66557 | 45695.909 | 97.03 |
| ^3B2 | 2 | 0.2835159 | 7.71486 | 62224.555 | 96.96 |
| ^3B2 | 3 | 0.2894075 | 7.87518 | 63517.608 | 97.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2735836 | 7.44459 | 60044.650 | 91.98 |
| ^1A2 | 2 | 0.2748599 | 7.47932 | 60324.776 | 92.25 |
| ^1A2 | 3 | 0.3494349 | 9.50861 | 76692.101 | 91.80 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2722719 | 7.40889 | 59756.769 | 97.25 |
| ^3A2 | 2 | 0.2745633 | 7.47125 | 60259.674 | 97.12 |
| ^3A2 | 3 | 0.3487437 | 9.48980 | 76540.400 | 96.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0792124437
2 ^1A1 -107.0241147389
3 ^1A1 -107.0183453068
1 ^3A1 -107.0801949334
2 ^3A1 -107.0290137459
3 ^3A1 -107.0254292074
1 ^1B1 -107.0890316021
2 ^1B1 -107.0131793535
3 ^1B1 -107.0057865405
1 ^3B1 -107.0894927447
2 ^3B1 -107.0141826896
3 ^3B1 -107.0082911102
1 ^1B2 -107.0890316021
2 ^1B2 -107.0131793535
3 ^1B2 -107.0057865405
1 ^3B2 -107.0894927447
2 ^3B2 -107.0141826896
3 ^3B2 -107.0082911102
1 ^1A2 -107.0241150713
2 ^1A2 -107.0228387222
3 ^1A2 -106.9482637012
1 ^3A2 -107.0254267505
2 ^3A2 -107.0231353477
3 ^3A2 -106.9489549034
Total SCF energy: -106.9810776771
Total RSTAR energy: -107.2976986274
Total CCSD energy: -107.2928165634
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2589711 | 7.04696 | 56837.575 | 95.32 |
| ^1A1 | 2 | 0.3047215 | 8.29189 | 66878.636 | 95.24 |
| ^1A1 | 3 | 0.3212180 | 8.74079 | 70499.212 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2564418 | 6.97814 | 56282.470 | 98.35 |
| ^3A1 | 2 | 0.2957081 | 8.04663 | 64900.430 | 98.59 |
| ^3A1 | 3 | 0.3014545 | 8.20300 | 66161.621 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2438541 | 6.63561 | 53519.784 | 95.11 |
| ^1B1 | 2 | 0.3212073 | 8.74050 | 70496.862 | 95.35 |
| ^1B1 | 3 | 0.3254794 | 8.85674 | 71434.462 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2413854 | 6.56843 | 52977.960 | 98.39 |
| ^3B1 | 2 | 0.3188016 | 8.67503 | 69968.867 | 98.43 |
| ^3B1 | 3 | 0.3215242 | 8.74912 | 70566.413 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2438541 | 6.63561 | 53519.784 | 95.11 |
| ^1B2 | 2 | 0.3212073 | 8.74050 | 70496.862 | 95.35 |
| ^1B2 | 3 | 0.3254794 | 8.85674 | 71434.462 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2413854 | 6.56843 | 52977.960 | 98.39 |
| ^3B2 | 2 | 0.3188016 | 8.67503 | 69968.867 | 98.43 |
| ^3B2 | 3 | 0.3215242 | 8.74912 | 70566.413 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3047207 | 8.29187 | 66878.472 | 95.06 |
| ^1A2 | 2 | 0.3060042 | 8.32680 | 67160.166 | 95.31 |
| ^1A2 | 3 | 0.3863565 | 10.51330 | 84795.459 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3014522 | 8.20293 | 66161.107 | 98.50 |
| ^3A2 | 2 | 0.3055455 | 8.31432 | 67059.483 | 98.43 |
| ^3A2 | 3 | 0.3851743 | 10.48113 | 84535.984 | 98.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0338455127
2 ^1A1 -106.9880950758
3 ^1A1 -106.9715985168
1 ^3A1 -107.0363747574
2 ^3A1 -106.9971084447
3 ^3A1 -106.9913620332
1 ^1B1 -107.0489624840
2 ^1B1 -106.9716092229
3 ^1B1 -106.9673372018
1 ^3B1 -107.0514312131
2 ^3B1 -106.9740149463
3 ^3B1 -106.9712923248
1 ^1B2 -107.0489624840
2 ^1B2 -106.9716092229
3 ^1B2 -106.9673372018
1 ^3B2 -107.0514312131
2 ^3B2 -106.9740149463
3 ^3B2 -106.9712923248
1 ^1A2 -106.9880958225
2 ^1A2 -106.9868123302
3 ^1A2 -106.9064600216
1 ^3A2 -106.9913643778
2 ^3A2 -106.9872710749
3 ^3A2 -106.9076422757
Total SCF energy: -106.9810776771
Total RSTAR energy: -107.2928165634
Total CC3 energy: -107.3018292459
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2544555 | 6.92409 | 55846.520 | 91.00 |
| ^1A1 | 2 | 0.3037678 | 8.26594 | 66669.333 | 91.89 |
| ^1A1 | 3 | 0.3168617 | 8.62225 | 69543.102 | 90.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2526760 | 6.87566 | 55455.961 | 96.45 |
| ^3A1 | 2 | 0.2965438 | 8.06937 | 65083.830 | 97.41 |
| ^3A1 | 3 | 0.3013827 | 8.20104 | 66145.859 | 97.24 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2412398 | 6.56447 | 52946.026 | 91.14 |
| ^1B1 | 2 | 0.3185321 | 8.66770 | 69909.719 | 91.41 |
| ^1B1 | 3 | 0.3247206 | 8.83610 | 71267.933 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2396631 | 6.52156 | 52599.965 | 96.84 |
| ^3B1 | 2 | 0.3168204 | 8.62112 | 69534.048 | 96.84 |
| ^3B1 | 3 | 0.3213612 | 8.74468 | 70530.624 | 97.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2412398 | 6.56447 | 52946.026 | 91.14 |
| ^1B2 | 2 | 0.3185321 | 8.66770 | 69909.719 | 91.41 |
| ^1B2 | 3 | 0.3247206 | 8.83610 | 71267.933 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2396631 | 6.52156 | 52599.965 | 96.84 |
| ^3B2 | 2 | 0.3168204 | 8.62112 | 69534.048 | 96.84 |
| ^3B2 | 3 | 0.3213612 | 8.74468 | 70530.624 | 97.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3037691 | 8.26598 | 66669.613 | 91.49 |
| ^1A2 | 2 | 0.3051443 | 8.30340 | 66971.436 | 91.70 |
| ^1A2 | 3 | 0.3849004 | 10.47367 | 84475.863 | 91.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3013837 | 8.20107 | 66146.071 | 97.24 |
| ^3A2 | 2 | 0.3048849 | 8.29634 | 66914.490 | 97.12 |
| ^3A2 | 3 | 0.3840087 | 10.44941 | 84280.157 | 96.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0473737775
2 ^1A1 -106.9980614091
3 ^1A1 -106.9849675561
1 ^3A1 -107.0491532925
2 ^3A1 -107.0052854933
3 ^3A1 -107.0004465344
1 ^1B1 -107.0605893990
2 ^1B1 -106.9832971259
3 ^1B1 -106.9771086474
1 ^3B1 -107.0621661703
2 ^3B1 -106.9850088070
3 ^3B1 -106.9804680763
1 ^1B2 -107.0605893990
2 ^1B2 -106.9832971259
3 ^1B2 -106.9771086474
1 ^3B2 -107.0621661703
2 ^3B2 -106.9850088070
3 ^3B2 -106.9804680763
1 ^1A2 -106.9980601333
2 ^1A2 -106.9966849287
3 ^1A2 -106.9169288899
1 ^3A2 -107.0004455699
2 ^3A2 -106.9969443946
3 ^3A2 -106.9178205919
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 14861.029 1495.493
Date and time (Linux) : Wed Oct 9 17:15:13 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 7 minutes 43 seconds
Total wall time used in DALTON: 24 minutes 56 seconds
Date and time (Linux) : Wed Oct 9 17:15:13 2019
Host name : nazare072.cluster
Reference in New Issue Copy Permalink