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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 11:10:21 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/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
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 3.400
*******************************************************************
*********** 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: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
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: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.70000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 30.750147 0.000000 1.000000 0.000000
IC 30.750147 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 16435.01 MHz ( 0.548213 cm-1)
@ Nuclear repulsion energy : 23.823529411765 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.383841 -1.653783 -0.795295
Huckel EHT eigenvalues for symmetry : 2
-0.764479
Huckel EHT eigenvalues for symmetry : 3
-0.764479
Huckel EHT eigenvalues for symmetry : 5
-26.382569 -1.520667 -0.634245
Huckel EHT eigenvalues for symmetry : 6
-0.695521
Huckel EHT eigenvalues for symmetry : 7
-0.695521
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:10:21 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
N2/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 EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 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 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.606327102 1.24D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002296
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.657379378 2.36D-01 -5.11D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002731
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.659750811 4.62D-02 -2.37D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002752
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.659939798 1.21D-02 -1.89D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002621
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.659949557 1.76D-03 -9.76D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002645
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.659949703 5.37D-04 -1.47D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002626
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.659949714 7.33D-05 -1.08D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002631
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.659949715 6.31D-06 -3.45D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002631
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.659949715 5.78D-07 -3.61D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.659949714592 5.78D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.45055923 -1.65526296 -0.63130786 0.67080769 1.00136143
1.89331580 2.18088576 3.19529476 3.80455337 7.18107011
7.28693232 8.53423323 8.73860038 8.98663563 13.00602687
22.09735650
2 B3u -0.76458064 0.78487766 2.02356371 3.82200941 7.23073594
7.33078768 8.61384418 8.82920606
3 B2u -0.76458064 0.78487766 2.02356371 3.82200941 7.23073594
7.33078768 8.61384418 8.82920606
4 B1g 2.18088576 7.28693232 8.73860038
5 B1u -26.45044260 -1.56531351 -0.10415717 0.75811163 1.17173473
2.23718620 3.00691726 3.36848025 4.23956222 7.29935734
7.32784327 8.77829542 9.02875715 9.79227394 13.88262893
22.13884272
6 B2g -0.71399059 0.93156954 2.44091068 3.92984697 7.31200871
7.33145835 8.91539980 8.97966190
7 B3g -0.71399059 0.93156954 2.44091068 3.92984697 7.31200871
7.33145835 8.91539980 8.97966190
8 Au 2.23718620 7.29935734 8.77829542
E(LUMO) : -0.10415717 au (symmetry 5)
- E(HOMO) : -0.63130786 au (symmetry 1)
------------------------------------------
gap : 0.52715069 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.137 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.659949714592
@ Nuclear repulsion: 23.823529411765
@ Electronic energy: -222.483479126357
@ Final gradient norm: 0.000000577669
Date and time (Linux) : Wed Oct 9 11:10:21 2019
Host name : nazare079.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 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7038 -0.0037 0.0075 0.0417 -0.0210 0.1271 -0.0000
2 F :s -0.0120 0.6806 0.1152 -0.2068 0.0031 0.5968 -0.0000
3 F :s 0.0038 0.0048 -0.0007 -0.5086 0.0844 -0.1795 0.0000
4 F :s 0.0013 -0.0088 0.0001 2.0820 -0.1303 0.0899 0.0000
5 F :pz -0.0011 -0.0223 0.6085 -0.0054 -0.2151 -0.4813 -0.0000
6 F :pz 0.0004 -0.0127 0.0259 -0.1002 -1.0720 0.5713 0.0000
7 F :pz 0.0003 0.0001 0.0393 0.1951 0.9443 0.1154 0.0000
8 F :dxx 0.0009 0.0009 -0.0002 -0.0522 0.0119 -0.0296 0.0038
9 F :dyy 0.0009 0.0009 -0.0002 -0.0522 0.0119 -0.0296 -0.0038
10 F :dzz 0.0008 0.0007 -0.0015 -0.0497 0.0037 -0.0197 0.0000
11 F :dxx 0.0016 0.0008 0.0041 -0.3557 0.0282 0.0466 -0.3542
12 F :dyy 0.0016 0.0008 0.0041 -0.3557 0.0282 0.0466 0.3542
13 F :dzz 0.0015 0.0046 -0.0136 -0.3787 0.1236 -0.4948 0.0000
14 F :fxxz 0.0000 0.0013 -0.0032 0.0055 0.0796 -0.0512 0.0016
15 F :fyyz 0.0000 0.0013 -0.0032 0.0055 0.0796 -0.0512 -0.0016
16 F :fzzz 0.0000 0.0005 0.0000 0.0083 0.0719 -0.0404 0.0000
Orbital 8 9 10 11 12 13
1 F :s 0.6663 -0.0478 -0.1079 -0.0000 0.0420 -0.0000
2 F :s 3.0104 -0.2459 -0.3004 -0.0000 0.0829 -0.0000
3 F :s -0.9789 0.0523 0.1039 0.0000 -0.0476 0.0000
4 F :s 0.6994 -0.0858 0.1851 0.0000 -0.1013 0.0000
5 F :pz -0.1434 -2.4612 -0.2774 -0.0000 0.2045 0.0000
6 F :pz 0.3493 4.2120 -0.0007 -0.0000 1.3674 0.0000
7 F :pz -0.0322 0.1079 0.0679 0.0000 -0.2535 -0.0000
8 F :dxx -0.1444 0.0012 0.0380 -0.0018 -0.1969 -0.4092
9 F :dyy -0.1444 0.0012 0.0380 0.0018 -0.1969 0.4092
10 F :dzz -0.1301 0.0253 -0.0037 -0.0000 0.3747 0.0000
11 F :dxx -0.8272 0.0064 -0.0048 -0.0015 0.0958 0.2021
12 F :dyy -0.8272 0.0064 -0.0048 0.0015 0.0958 -0.2021
13 F :dzz -0.6926 0.1307 -0.0152 0.0000 -0.1427 0.0000
14 F :fxxz -0.0332 -0.3199 0.3144 -0.3535 -0.2098 0.0020
15 F :fyyz -0.0332 -0.3199 0.3144 0.3535 -0.2098 -0.0020
16 F :fzzz -0.0192 -0.2932 -0.1288 0.0000 -0.2921 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7022 -0.2588 0.0295 -2.4580 -0.0192 -0.0000 0.0044
2 F :px -0.0090 -0.8244 -0.1436 4.0802 -0.0455 0.0000 0.3506
3 F :px -0.0078 0.9204 0.1028 0.2158 0.0246 -0.0000 -0.0719
4 F :dxz -0.0010 -0.0010 -0.0152 0.0053 -0.0399 -0.0000 0.8078
5 F :dxz -0.0044 -0.0163 0.6958 -0.0123 -0.0029 -0.0000 -0.3774
6 F :fxxx 0.0001 0.0590 0.0127 -0.2963 0.1215 -0.1443 -0.0500
7 F :fxyy 0.0001 0.0590 0.0127 -0.2963 0.1215 0.4330 -0.0500
8 F :fxzz 0.0024 0.0579 0.0038 -0.2899 -0.4358 -0.0000 -0.0837
Orbital 8
1 F :px 0.0343
2 F :px 3.2445
3 F :px -0.4244
4 F :dxz -0.0847
5 F :dxz 0.0359
6 F :fxxx -0.5405
7 F :fxyy -0.5405
8 F :fxzz -0.5508
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7022 -0.2588 0.0295 -2.4580 -0.0192 -0.0000 0.0044
2 F :py -0.0090 -0.8244 -0.1436 4.0802 -0.0455 0.0000 0.3506
3 F :py -0.0078 0.9204 0.1028 0.2158 0.0246 -0.0000 -0.0719
4 F :dyz -0.0010 -0.0010 -0.0152 0.0053 -0.0399 0.0000 0.8078
5 F :dyz -0.0044 -0.0163 0.6958 -0.0123 -0.0029 -0.0000 -0.3774
6 F :fxxy 0.0001 0.0590 0.0127 -0.2963 0.1215 0.4330 -0.0500
7 F :fyyy 0.0001 0.0590 0.0127 -0.2963 0.1215 -0.1443 -0.0500
8 F :fyzz 0.0024 0.0579 0.0038 -0.2899 -0.4358 -0.0000 -0.0837
Orbital 8
1 F :py 0.0343
2 F :py 3.2445
3 F :py -0.4244
4 F :dyz -0.0847
5 F :dyz 0.0359
6 F :fxxy -0.5405
7 F :fyyy -0.5405
8 F :fyzz -0.5508
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0076 0.0035 0.8184
2 F :dxy 0.7084 0.0031 -0.4042
3 F :fxyz -0.0031 0.7070 -0.0040
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7036 -0.0011 0.0007 0.0281 -0.0521 -0.0000 -0.1008
2 F :s -0.0125 0.7166 -0.1118 -0.1497 -0.3665 0.0000 -0.4558
3 F :s 0.0041 0.0041 -0.0083 -0.3613 -0.5205 0.0000 -0.1879
4 F :s 0.0008 -0.0028 -0.0284 1.4467 3.0543 -0.0000 1.6535
5 F :pz -0.0008 0.0433 0.7144 -0.1830 0.0592 -0.0000 -0.4223
6 F :pz 0.0000 0.0004 -0.0414 -0.6287 0.7641 0.0000 0.9960
7 F :pz 0.0006 -0.0059 0.1479 0.7639 -1.5418 0.0000 -0.8753
8 F :dxx 0.0010 0.0009 -0.0014 -0.0375 -0.0381 -0.0021 -0.0129
9 F :dyy 0.0010 0.0009 -0.0014 -0.0375 -0.0381 0.0021 -0.0129
10 F :dzz 0.0008 0.0000 -0.0005 -0.0347 -0.0518 0.0000 0.0051
11 F :dxx 0.0018 0.0018 -0.0064 -0.2506 -0.3883 0.3559 -0.3837
12 F :dyy 0.0018 0.0018 -0.0064 -0.2506 -0.3883 -0.3559 -0.3837
13 F :dzz 0.0016 -0.0007 -0.0004 -0.2678 -0.4099 0.0000 0.3455
14 F :fxxz 0.0001 -0.0002 0.0034 0.0435 -0.0448 0.0003 -0.0797
15 F :fyyz 0.0001 -0.0002 0.0034 0.0435 -0.0448 -0.0003 -0.0797
16 F :fzzz 0.0001 0.0000 0.0045 0.0436 -0.0508 -0.0000 -0.0644
Orbital 8 9 10 11 12
1 F :s 0.6055 0.0853 -0.0000 0.1281 0.0000
2 F :s 2.8003 0.5294 0.0000 0.3886 0.0000
3 F :s -1.0387 -0.2558 0.0000 -0.1677 -0.0000
4 F :s 1.5215 0.9169 -0.0000 0.0225 -0.0000
5 F :pz 0.5780 -2.4371 -0.0000 0.1380 -0.0000
6 F :pz -0.8801 3.8893 0.0000 0.4374 0.0000
7 F :pz -0.4129 -0.0722 0.0000 -0.1841 0.0000
8 F :dxx -0.1396 -0.0180 0.0062 -0.0685 0.4101
9 F :dyy -0.1396 -0.0180 -0.0062 -0.0685 -0.4101
10 F :dzz -0.1347 -0.0376 0.0000 0.0412 0.0000
11 F :dxx -0.8946 -0.2521 -0.0020 -0.0428 -0.2067
12 F :dyy -0.8946 -0.2521 0.0020 -0.0428 0.2067
13 F :dzz -0.7640 -0.2935 0.0000 -0.0480 -0.0000
14 F :fxxz 0.0713 -0.2430 -0.3536 0.1725 0.0058
15 F :fyyz 0.0713 -0.2430 0.3536 0.1725 -0.0058
16 F :fzzz 0.0667 -0.2778 -0.0000 -0.2666 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7327 -0.1941 0.0731 -2.4939 0.0128 -0.0000 -0.0440
2 F :px -0.0082 -0.9219 0.0316 4.1448 -0.1509 0.0000 -0.5821
3 F :px -0.0051 1.1452 -0.1983 0.0704 0.0462 0.0000 0.0415
4 F :dxz -0.0004 0.0022 0.0049 0.0038 -0.0628 0.0000 -0.8074
5 F :dxz 0.0010 0.0312 0.7323 0.0533 0.0064 -0.0000 0.4430
6 F :fxxx 0.0003 0.0642 -0.0032 -0.2936 -0.0912 -0.1443 0.1173
7 F :fxyy 0.0003 0.0642 -0.0032 -0.2936 -0.0912 0.4330 0.1173
8 F :fxzz 0.0018 0.0637 0.0056 -0.2940 0.4664 -0.0000 0.0652
Orbital 8
1 F :px -0.0697
2 F :px 3.4335
3 F :px -0.5158
4 F :dxz -0.1761
5 F :dxz 0.1118
6 F :fxxx -0.5547
7 F :fxyy -0.5547
8 F :fxzz -0.5484
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7327 -0.1941 0.0731 -2.4939 0.0128 -0.0000 -0.0440
2 F :py -0.0082 -0.9219 0.0316 4.1448 -0.1509 -0.0000 -0.5821
3 F :py -0.0051 1.1452 -0.1983 0.0704 0.0462 0.0000 0.0415
4 F :dyz -0.0004 0.0022 0.0049 0.0038 -0.0628 0.0000 -0.8074
5 F :dyz 0.0010 0.0312 0.7323 0.0533 0.0064 -0.0000 0.4430
6 F :fxxy 0.0003 0.0642 -0.0032 -0.2936 -0.0912 0.4330 0.1173
7 F :fyyy 0.0003 0.0642 -0.0032 -0.2936 -0.0912 -0.1443 0.1173
8 F :fyzz 0.0018 0.0637 0.0056 -0.2940 0.4664 -0.0000 0.0652
Orbital 8
1 F :py -0.0697
2 F :py 3.4335
3 F :py -0.5158
4 F :dyz -0.1761
5 F :dyz 0.1118
6 F :fxxy -0.5547
7 F :fyyy -0.5547
8 F :fyzz -0.5484
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0043 -0.0124 -0.8201
2 F :dxy 0.7118 0.0039 0.4134
3 F :fxyz 0.0006 0.7071 -0.0117
Total CPU time used in SIRIUS : 0.17 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 11:10:21 2019
Host name : nazare079.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 : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -199.2640332307532844
Iter. 1: Coupled cluster CC2 energy : -199.2640191373302798
Iter. 2: Coupled cluster CC2 energy : -199.2769402270392050
Iter. 3: Coupled cluster CC2 energy : -199.2811497096540165
Iter. 4: Coupled cluster CC2 energy : -199.2811256945934133
Iter. 5: Coupled cluster CC2 energy : -199.2811164381677713
Iter. 6: Coupled cluster CC2 energy : -199.2811272205454713
Iter. 7: Coupled cluster CC2 energy : -199.2811293889110686
Iter. 8: Coupled cluster CC2 energy : -199.2811290690935664
Iter. 9: Coupled cluster CC2 energy : -199.2811290540963682
Iter. 10: Coupled cluster CC2 energy : -199.2811290708748118
Iter. 11: Coupled cluster CC2 energy : -199.2811290645787210
CC2 energy converged to within 0.10D-07 is -199.281129064579
Final 2-norm of the CC vector function: 1.88892692D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6599497146
Total MP2 energy: -199.2640332308
Total CC2 energy: -199.2811290646
+--------------------------------------------+
! 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: 20587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8565200043 23.3070949214
2 0.9846729784 26.7943147351
3 1.0182854681 27.7089571078
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.424609060247775
@@ 1 2 -198.296456086228403
@@ 1 3 -198.262843596480252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.3479 %
Double Excitation Contribution : 30.6521 %
||T1||/||T2|| : 1.5041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.195032 |
| 5 5 | 1 2 | 68 | | -0.789635 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.227197 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.468370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.166551
Printed all double excitations greater than 0.110729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2876 %
Double Excitation Contribution : 19.7124 %
||T1||/||T2|| : 2.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.628162 |
| 1 1 | 2 3 | 28 | | -0.325929 |
| 5 5 | 1 2 | 68 | | 0.481009 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.176752 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.361396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.179207
Printed all double excitations greater than 0.088797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6882 %
Double Excitation Contribution : 12.3118 %
||T1||/||T2|| : 2.6688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.395954 |
| 2 2 | 1 1 | 40 | | -0.522242 |
| 3 3 | 1 1 | 47 | | -0.522242 |
| 6 6 | 1 1 | 82 | | 0.290786 |
| 7 7 | 1 1 | 89 | | 0.290786 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.114263 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.114263 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.175262 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.175262 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | 0.070204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.187284
Printed all double excitations greater than 0.070176
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8229831642 22.3945110780
2 0.9479810263 25.7958759298
3 0.9800045989 26.6672816693
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.458145900427837
@@ 1 2 -198.333148038301914
@@ 1 3 -198.301124465638679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1619 %
Double Excitation Contribution (+/-): 0.2787 % / 1.5593 %
||T1||/||T2|| : 7.3078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.972197 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.079341 |
| 1 5 5 1 | 2 1 2 3 | 71 29 | (-) 12712 | -0.027721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198153
Printed all double excitations greater than 0.027115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3198 %
Double Excitation Contribution (+/-): 1.1709 % / 1.5092 %
||T1||/||T2|| : 6.0259
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 | 40 | | 0.669872 |
| 3 3 | 1 1 | 47 | | 0.669900 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.064474 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.064479 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.073892 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.073896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0611 %
Double Excitation Contribution (+/-): 1.6548 % / 2.2841 %
||T1||/||T2|| : 4.9384
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 | 40 | | -0.692055 |
| 3 3 | 1 1 | 47 | | 0.692026 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.078160 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.078160 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.085562 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.085563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039693
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0702924702 1.9127554149
2 0.8832478005 24.0343952522
3 0.9416320645 25.6231118921
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.210836594333529
@@ 2 2 -198.397881264072879
@@ 2 3 -198.339497000056525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6848 %
Double Excitation Contribution : 8.3152 %
||T1||/||T2|| : 3.3206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.953770 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.239845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3002 %
Double Excitation Contribution : 13.6998 %
||T1||/||T2|| : 2.5099
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 | 22 | | -0.840958 |
| 5 6 | 2 1 | 53 | | 0.384742 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.098793 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.164013 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.260220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.185796
Printed all double excitations greater than 0.074027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6460 %
Double Excitation Contribution : 6.3540 %
||T1||/||T2|| : 3.8390
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 | 22 | | 0.437229 |
| 5 6 | 2 1 | 53 | | 0.859685 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.159970 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.080431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.193542
Printed all double excitations greater than 0.050414
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
2 1.00751252D+00 9.33292198D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 1.00751252D+00-9.33292198D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.03763015
2 1.00751252
3 1.00751252
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00933292
3 -0.00933292
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0375647117 1.0221878026
2 0.8661885411 23.5701891888
3 0.9131087865 24.8469540144
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.243564352886295
@@ 2 2 -198.414940523526525
@@ 2 3 -198.368020278098641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9769 %
Double Excitation Contribution (+/-): 0.3382 % / 1.6849 %
||T1||/||T2|| : 6.9591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.984364 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.101193 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3385 %
Double Excitation Contribution (+/-): 1.8309 % / 2.8306 %
||T1||/||T2|| : 4.5224
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 | 22 | | -0.963951 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | 0.112730 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.058355 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.047299 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.048231 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.123574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195283
Printed all double excitations greater than 0.043181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3468 %
Double Excitation Contribution (+/-): 1.4392 % / 2.2140 %
||T1||/||T2|| : 5.1355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.968460 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.097456 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.103862 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.042350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038227
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0702924702 1.9127554149
2 0.8832478005 24.0343952522
3 0.9416320645 25.6231118921
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.210836594333529
@@ 3 2 -198.397881264072851
@@ 3 3 -198.339497000056525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6848 %
Double Excitation Contribution : 8.3152 %
||T1||/||T2|| : 3.3206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.953770 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.239845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3002 %
Double Excitation Contribution : 13.6998 %
||T1||/||T2|| : 2.5099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.840958 |
| 5 7 | 2 1 | 56 | | 0.384742 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.098793 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.164013 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.260220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.185796
Printed all double excitations greater than 0.074027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6460 %
Double Excitation Contribution : 6.3540 %
||T1||/||T2|| : 3.8390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.437229 |
| 5 7 | 2 1 | 56 | | 0.859685 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.159970 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.080431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.193542
Printed all double excitations greater than 0.050414
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
2 1.00751252D+00 9.33292198D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 1.00751252D+00-9.33292198D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.03763015
2 1.00751252
3 1.00751252
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00933292
3 -0.00933292
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0375647117 1.0221878026
2 0.8661885411 23.5701891888
3 0.9131087865 24.8469540144
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.243564352886295
@@ 3 2 -198.414940523526525
@@ 3 3 -198.368020278098641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9769 %
Double Excitation Contribution (+/-): 0.3382 % / 1.6849 %
||T1||/||T2|| : 6.9591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.984364 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.101193 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3385 %
Double Excitation Contribution (+/-): 1.8309 % / 2.8306 %
||T1||/||T2|| : 4.5224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.963951 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | 0.112730 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.058355 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.047299 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.048231 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.123574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195283
Printed all double excitations greater than 0.043181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3468 %
Double Excitation Contribution (+/-): 1.4392 % / 2.2140 %
||T1||/||T2|| : 5.1355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.968460 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.097456 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.103862 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.042350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038227
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9967697785 27.1234854127
2 0.9979402469 27.1553354757
3 1.1135800141 30.3020536121
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.284359286039376
@@ 4 2 -198.283188817724067
@@ 4 3 -198.167549050482108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.1235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4454 %
Double Excitation Contribution : 10.5546 %
||T1||/||T2|| : 2.9111
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 | 17 | | -0.663566 |
| 3 2 | 1 1 | 10 | | 0.663442 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.084108 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.084091 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.179322 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.179287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.189151
Printed all double excitations greater than 0.064976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9172 %
Double Excitation Contribution : 11.0828 %
||T1||/||T2|| : 2.8325
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 | 17 | | 0.658492 |
| 3 2 | 1 1 | 10 | | 0.658772 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.088131 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.088168 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.180966 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.181041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.188592
Printed all double excitations greater than 0.066582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1219 %
Double Excitation Contribution : 6.8781 %
||T1||/||T2|| : 3.6795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.666330 |
| 7 6 | 1 1 | 30 | | 0.666211 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.140607 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.140582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.192999
Printed all double excitations greater than 0.052452
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9800032588 26.6672452029
2 0.9966894732 27.1213001943
3 1.0920843393 29.7171265462
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.301125805754424
@@ 4 2 -198.284439591340742
@@ 4 3 -198.189044725286436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0610 %
Double Excitation Contribution (+/-): 1.6548 % / 2.2841 %
||T1||/||T2|| : 4.9384
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 | 17 | | 0.692044 |
| 3 2 | 1 1 | 10 | | 0.692036 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.078160 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.078162 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.085564 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.085563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0940 %
Double Excitation Contribution (+/-): 2.0647 % / 2.8413 %
||T1||/||T2|| : 4.4026
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 | 17 | | -0.684100 |
| 3 2 | 1 1 | 10 | | 0.684068 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.084798 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.084799 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.092458 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.092456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195032
Printed all double excitations greater than 0.044299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2578 %
Double Excitation Contribution (+/-): 1.5851 % / 2.1571 %
||T1||/||T2|| : 5.0717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.691492 |
| 7 6 | 1 1 | 30 | | -0.691353 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.038874 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.038876 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.070903 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.077098 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.070889 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.077083 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.039863 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.039861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196222
Printed all double excitations greater than 0.038689
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4564270902 12.4200129156
2 0.9556672599 26.0050289864
3 0.9596834416 26.1143148486
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.824701974367258
@@ 5 2 -198.325461804663064
@@ 5 3 -198.321445623004223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5607 %
Double Excitation Contribution : 3.4393 %
||T1||/||T2|| : 5.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.936674 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.057208 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.060635 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.062070 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.049829 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.049829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.196531
Printed all double excitations greater than 0.037091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4562 %
Double Excitation Contribution : 15.5438 %
||T1||/||T2|| : 2.3310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.216808 |
| 3 7 | 1 1 | 90 | | -0.216808 |
| 5 1 | 1 2 | 15 | | 0.848434 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.316798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.183800
Printed all double excitations greater than 0.078851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7317 %
Double Excitation Contribution : 9.2683 %
||T1||/||T2|| : 3.1288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.671826 |
| 3 7 | 1 1 | 90 | | 0.671826 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.161936 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.161936 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.077617 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.077617 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068595 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.190506
Printed all double excitations greater than 0.060888
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0647473937 1.7618662069
2 0.8978675923 24.4322200225
3 0.9178697038 24.9765051641
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.216381670865843
@@ 5 2 -198.383261472325074
@@ 5 3 -198.363259360805188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5364 %
Double Excitation Contribution (+/-): 0.1105 % / 0.3530 %
||T1||/||T2|| : 14.6533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.990565 |
+-----------------------------------------------------------------------------+
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.024110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9274 %
Double Excitation Contribution (+/-): 0.4990 % / 1.5736 %
||T1||/||T2|| : 6.8737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.364635 |
| 3 7 | 1 1 | 90 | | -0.364635 |
| 5 1 | 1 2 | 15 | | -0.822578 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.039303 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.039303 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | -0.069561 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.032729 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.032729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4232 %
Double Excitation Contribution (+/-): 0.9673 % / 1.6095 %
||T1||/||T2|| : 6.1488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.571344 |
| 3 7 | 1 1 | 90 | | 0.571344 |
| 5 1 | 1 2 | 15 | | -0.533905 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.059861 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.059861 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | -0.047023 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.053782 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.053782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032105
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1139329504 3.1002732874
2 0.8466380460 23.0381931572
3 0.9725912440 26.4655540185
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.167196114184549
@@ 6 2 -198.434491018553246
@@ 6 3 -198.308537820624565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2923 %
Double Excitation Contribution : 9.7077 %
||T1||/||T2|| : 3.0498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.946716 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.264409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.190045
Printed all double excitations greater than 0.062314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3972 %
Double Excitation Contribution : 10.6028 %
||T1||/||T2|| : 2.9037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.931845 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.230083 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.096206 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.112852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.189100
Printed all double excitations greater than 0.065124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4656 %
Double Excitation Contribution : 9.5344 %
||T1||/||T2|| : 3.0803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 23 | | 0.928544 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.064655 |
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | -0.088987 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.223905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.190227
Printed all double excitations greater than 0.061756
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0896563674 2.4396738594
2 0.8286952106 22.5499437682
3 0.9544659384 25.9723393638
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.191472697208781
@@ 6 2 -198.452433853994705
@@ 6 3 -198.326663126228425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7674 %
Double Excitation Contribution (+/-): 0.3195 % / 1.9130 %
||T1||/||T2|| : 6.6175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.983630 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.110909 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.030495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197755
Printed all double excitations greater than 0.029884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9981 %
Double Excitation Contribution (+/-): 1.5484 % / 2.4535 %
||T1||/||T2|| : 4.8978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.970452 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.110831 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.056750 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | -0.042348 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.043210 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.101980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7094 %
Double Excitation Contribution (+/-): 1.6867 % / 2.6039 %
||T1||/||T2|| : 4.7230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 23 | | 0.970991 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.048000 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.107807 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.115702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041428
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1139329504 3.1002732874
2 0.8466380460 23.0381931572
3 0.9725912440 26.4655540185
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.167196114184549
@@ 7 2 -198.434491018553246
@@ 7 3 -198.308537820624565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2923 %
Double Excitation Contribution : 9.7077 %
||T1||/||T2|| : 3.0498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.946716 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.264409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.190045
Printed all double excitations greater than 0.062314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3972 %
Double Excitation Contribution : 10.6028 %
||T1||/||T2|| : 2.9037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.931845 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.230083 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.096206 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.112852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.189100
Printed all double excitations greater than 0.065124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4656 %
Double Excitation Contribution : 9.5344 %
||T1||/||T2|| : 3.0803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 26 | | 0.928544 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.064655 |
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | -0.088987 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.223905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.190227
Printed all double excitations greater than 0.061756
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0896563674 2.4396738594
2 0.8286952106 22.5499437682
3 0.9544659384 25.9723393638
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.191472697208781
@@ 7 2 -198.452433853994705
@@ 7 3 -198.326663126228425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7674 %
Double Excitation Contribution (+/-): 0.3195 % / 1.9130 %
||T1||/||T2|| : 6.6175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.983630 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.110909 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.030495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197755
Printed all double excitations greater than 0.029884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9981 %
Double Excitation Contribution (+/-): 1.5484 % / 2.4535 %
||T1||/||T2|| : 4.8978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.970452 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.110831 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.056750 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | -0.042348 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.043210 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.101980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7094 %
Double Excitation Contribution (+/-): 1.6867 % / 2.6039 %
||T1||/||T2|| : 4.7230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 26 | | 0.970991 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.048000 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.107807 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.115702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041428
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 30
3 1.15135112D+00 4.06276877D-05 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.95861706
2 0.95970375
3 1.15135112
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 4.062769D-05
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9586677627 26.0866768212
2 0.9596833464 26.1143122576
3 1.1513749754 31.3305068244
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.322461301855270
@@ 8 2 -198.321445718221952
@@ 8 3 -198.129754089214828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9656 %
Double Excitation Contribution : 9.0344 %
||T1||/||T2|| : 3.1731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.673117 |
| 3 6 | 1 1 | 30 | | 0.673100 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.161066 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.161072 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.076029 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.076030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.190752
Printed all double excitations greater than 0.060115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7316 %
Double Excitation Contribution : 9.2684 %
||T1||/||T2|| : 3.1288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.671708 |
| 3 6 | 1 1 | 30 | | 0.671943 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.161964 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.161909 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.077632 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.077604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.190506
Printed all double excitations greater than 0.060888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3713 %
Double Excitation Contribution : 8.6287 %
||T1||/||T2|| : 3.2541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | -0.668262 |
| 7 2 | 1 1 | 10 | | 0.666823 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.061101 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.061228 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.159207 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.159560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191177
Printed all double excitations greater than 0.058749
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9413634159 25.6158015918
2 0.9591302667 26.0992621942
3 1.1315442744 30.7908860024
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.339765648659920
@@ 8 2 -198.321998797891155
@@ 8 3 -198.149584790137283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4810 %
Double Excitation Contribution (+/-): 1.4698 % / 2.0492 %
||T1||/||T2|| : 5.2361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.693345 |
| 3 6 | 1 1 | 30 | | 0.693324 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.078180 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.078183 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.071927 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.071930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9000 %
Double Excitation Contribution (+/-): 1.7173 % / 2.3827 %
||T1||/||T2|| : 4.8364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.691112 |
| 3 6 | 1 1 | 30 | | 0.691177 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.082716 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.082710 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.076262 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.076256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.195857
Printed all double excitations greater than 0.040497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7763 %
Double Excitation Contribution (+/-): 1.7609 % / 2.4627 %
||T1||/||T2|| : 4.7619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | 0.689939 |
| 7 2 | 1 1 | 10 | | 0.689909 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.076990 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.084336 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.076996 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.084343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195731
Printed all double excitations greater than 0.041103
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.2811290645787210
Iter. 1: Coupled cluster CCSD energy : -199.2411730844357578
Iter. 2: Coupled cluster CCSD energy : -199.2536408573994606
Iter. 3: Coupled cluster CCSD energy : -199.2661033732804015
Iter. 4: Coupled cluster CCSD energy : -199.2674592091478587
Iter. 5: Coupled cluster CCSD energy : -199.2677340674098900
Iter. 6: Coupled cluster CCSD energy : -199.2677891908343213
Iter. 7: Coupled cluster CCSD energy : -199.2677926691233381
Iter. 8: Coupled cluster CCSD energy : -199.2677514660677787
Iter. 9: Coupled cluster CCSD energy : -199.2677472090155675
Iter. 10: Coupled cluster CCSD energy : -199.2677469839919695
Iter. 11: Coupled cluster CCSD energy : -199.2677459152653228
Iter. 12: Coupled cluster CCSD energy : -199.2677463187376077
Iter. 13: Coupled cluster CCSD energy : -199.2677459759642034
Iter. 14: Coupled cluster CCSD energy : -199.2677460681235857
Iter. 15: Coupled cluster CCSD energy : -199.2677460832820486
Iter. 16: Coupled cluster CCSD energy : -199.2677461477618408
Iter. 17: Coupled cluster CCSD energy : -199.2677461553905403
CCSD energy converged to within 0.10D-07 is -199.267746155391
Final 2-norm of the CC vector function: 6.26998288D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6599497146
Total RSTAR energy: -199.2811290646
Total CCSD energy: -199.2677461554
+--------------------------------------------+
! 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: 20587
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 0.2421485113 6.5891961762
2 0.5994920927 16.3130096665
3 0.7822452665 21.2859764944
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.025597644113049
@@ 1 2 -198.668254062644451
@@ 1 3 -198.485500888845820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0898 %
Double Excitation Contribution : 99.9102 %
||T1||/||T2|| : 0.0300
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 | 40 | | 0.012360 |
| 3 3 | 1 1 | 47 | | 0.012360 |
| 5 5 | 1 2 | 68 | | 0.012441 |
| 6 6 | 1 1 | 82 | | -0.013109 |
| 7 7 | 1 1 | 89 | | -0.013109 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.538663 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.538663 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.441146 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.441146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.005994
Printed all double excitations greater than 0.199910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1736 %
Double Excitation Contribution : 87.8264 %
||T1||/||T2|| : 0.3723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.074378 |
| 1 1 | 2 3 | 28 | | -0.194458 |
| 1 1 | 3 3 | 29 | | -0.088698 |
| 5 5 | 1 2 | 68 | | -0.259620 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.881001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.069781
Printed all double excitations greater than 0.187431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4603 %
Double Excitation Contribution : 96.5397 %
||T1||/||T2|| : 0.1893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.056693 |
| 1 1 | 2 3 | 28 | | -0.061567 |
| 2 2 | 1 1 | 40 | | -0.042139 |
| 3 3 | 1 1 | 47 | | -0.042139 |
| 5 5 | 1 2 | 68 | | 0.150495 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.383190 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.383190 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.271357 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.466341 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.466341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9140
Printed all single excitations greater than 0.037204
Printed all double excitations greater than 0.196509
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
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 0.8087382999 22.0068886033
2 0.9609301769 26.1482402418
3 1.0009529665 27.2373157471
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.459007855513534
@@ 1 2 -198.306815978519779
@@ 1 3 -198.266793188907087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7749 %
Double Excitation Contribution (+/-): 0.1496 % / 3.0754 %
||T1||/||T2|| : 5.4779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.964954 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.134007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196749
Printed all double excitations greater than 0.035917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2107 %
Double Excitation Contribution (+/-): 0.3350 % / 1.4542 %
||T1||/||T2|| : 7.4087
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 | 40 | | 0.605181 |
| 3 3 | 1 1 | 47 | | 0.605181 |
| 6 6 | 1 1 | 82 | | 0.312257 |
| 7 7 | 1 1 | 89 | | 0.312257 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.045619 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.045619 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.049224 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.049224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198203
Printed all double excitations greater than 0.026753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8556 %
Double Excitation Contribution (+/-): 0.1994 % / 1.9450 %
||T1||/||T2|| : 6.7553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.969410 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.099202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029287
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.0571298001 1.5545809390
2 0.6065832578 16.5059700843
3 0.9404378257 25.5906150019
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.210616355340363
@@ 2 2 -198.661162897556153
@@ 2 3 -198.327308329646058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3339 %
Double Excitation Contribution : 15.6661 %
||T1||/||T2|| : 2.3202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.914525 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.367854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.183667
Printed all double excitations greater than 0.079161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0833 %
Double Excitation Contribution : 84.9167 %
||T1||/||T2|| : 0.4215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.119672 |
| 5 6 | 1 1 | 52 | | 0.357880 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.883030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.077675
Printed all double excitations greater than 0.184300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7052 %
Double Excitation Contribution : 7.2948 %
||T1||/||T2|| : 3.5649
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 | 22 | | 0.868027 |
| 5 6 | 2 1 | 53 | | 0.413016 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.058038 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.087149 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.063148 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.151131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.192567
Printed all double excitations greater than 0.054018
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.0311491827 0.8476123787
2 0.5325461133 14.4913168998
3 0.8937279621 24.3195749571
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.236596972676523
@@ 2 2 -198.735200042042266
@@ 2 3 -198.374018193245860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7348 %
Double Excitation Contribution (+/-): 0.1364 % / 3.1288 %
||T1||/||T2|| : 5.4429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.977602 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.157815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196708
Printed all double excitations greater than 0.036140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.9402 %
Double Excitation Contribution (+/-): 2.0933 % / 66.9664 %
||T1||/||T2|| : 0.6693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.213573 |
| 5 6 | 1 1 | 52 | | 0.490376 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.786873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.111248
Printed all double excitations greater than 0.166204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6522 %
Double Excitation Contribution (+/-): 0.2738 % / 2.0740 %
||T1||/||T2|| : 6.4493
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 | 22 | | -0.827808 |
| 5 6 | 2 1 | 53 | | -0.530194 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.070482 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | -0.048174 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.062859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197638
Printed all double excitations greater than 0.030645
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.0571298001 1.5545809390
2 0.6065832578 16.5059700843
3 0.9404378257 25.5906150019
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.210616355340363
@@ 3 2 -198.661162897556153
@@ 3 3 -198.327308329646058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3339 %
Double Excitation Contribution : 15.6661 %
||T1||/||T2|| : 2.3202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.914525 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.367854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.183667
Printed all double excitations greater than 0.079161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0833 %
Double Excitation Contribution : 84.9167 %
||T1||/||T2|| : 0.4215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.119672 |
| 5 7 | 1 1 | 55 | | 0.357880 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.883030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.077675
Printed all double excitations greater than 0.184300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7052 %
Double Excitation Contribution : 7.2948 %
||T1||/||T2|| : 3.5649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.868027 |
| 5 7 | 2 1 | 56 | | 0.413016 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.058038 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.087149 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.063148 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.151131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.192567
Printed all double excitations greater than 0.054018
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.0311491827 0.8476123787
2 0.5325461133 14.4913168998
3 0.8937279621 24.3195749571
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.236596972676523
@@ 3 2 -198.735200042042266
@@ 3 3 -198.374018193245860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7348 %
Double Excitation Contribution (+/-): 0.1364 % / 3.1288 %
||T1||/||T2|| : 5.4429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.977602 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.157815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196708
Printed all double excitations greater than 0.036140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.9402 %
Double Excitation Contribution (+/-): 2.0933 % / 66.9664 %
||T1||/||T2|| : 0.6693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.213573 |
| 5 7 | 1 1 | 55 | | 0.490376 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.786873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.111248
Printed all double excitations greater than 0.166204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6522 %
Double Excitation Contribution (+/-): 0.2738 % / 2.0740 %
||T1||/||T2|| : 6.4493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.827808 |
| 5 7 | 2 1 | 56 | | -0.530194 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.070482 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | -0.048174 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.062859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197638
Printed all double excitations greater than 0.030645
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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 0.2402047743 6.5363044016
2 0.7309598246 19.8904286304
3 1.0411973883 28.3324221721
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.027541381127037
@@ 4 2 -198.536786330749351
@@ 4 3 -198.226548767067442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0367 %
Double Excitation Contribution : 99.9633 %
||T1||/||T2|| : 0.0192
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 | 17 | | -0.008779 |
| 3 2 | 1 1 | 10 | | -0.008779 |
| 6 7 | 1 1 | 37 | | 0.009172 |
| 7 6 | 1 1 | 30 | | 0.009172 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.774395 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.619920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.003831
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2256 %
Double Excitation Contribution : 99.7744 %
||T1||/||T2|| : 0.0475
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 | 17 | | -0.026858 |
| 3 2 | 1 1 | 10 | | -0.026858 |
| 6 7 | 1 1 | 37 | | -0.018911 |
| 7 6 | 1 1 | 30 | | -0.018911 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.594925 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.749371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.009499
Printed all double excitations greater than 0.199774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1628 %
Double Excitation Contribution : 6.8372 %
||T1||/||T2|| : 3.6913
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 | 17 | | -0.652796 |
| 3 2 | 1 1 | 10 | | 0.652798 |
| 6 7 | 1 1 | 37 | | -0.197267 |
| 7 6 | 1 1 | 30 | | 0.197267 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | 1004 | 0.075647 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | 3687 | -0.075646 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.127403 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.127403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.193042
Printed all double excitations greater than 0.052296
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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 0.2376383823 6.4664693233
2 0.6467723370 17.5995705588
3 1.0091305882 27.4598401534
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.030107773109336
@@ 4 2 -198.620973818378332
@@ 4 3 -198.258615567193772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1415 %
Double Excitation Contribution (+/-): 0.0582 % / 99.8003 %
||T1||/||T2|| : 0.0376
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 | 17 | | -0.016386 |
| 3 2 | 1 1 | 10 | | 0.016386 |
| 6 7 | 1 1 | 37 | | 0.018661 |
| 7 6 | 1 1 | 30 | | -0.018661 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.789530 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.598914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.007523
Printed all double excitations greater than 0.199858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6546 %
Double Excitation Contribution (+/-): 0.0929 % / 99.2525 %
||T1||/||T2|| : 0.0812
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 | 17 | | -0.045913 |
| 3 2 | 1 1 | 10 | | 0.045913 |
| 6 7 | 1 1 | 37 | | -0.031344 |
| 7 6 | 1 1 | 30 | | 0.031344 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.572358 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.763921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.016181
Printed all double excitations greater than 0.199344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9906 %
Double Excitation Contribution (+/-): 0.2476 % / 1.7618 %
||T1||/||T2|| : 6.9833
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 | 17 | | 0.647234 |
| 3 2 | 1 1 | 10 | | 0.647234 |
| 6 7 | 1 1 | 37 | | 0.264165 |
| 7 6 | 1 1 | 30 | | 0.264166 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.046337 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.046337 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.059539 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.059539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028351
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4559272040 12.4064103200
2 0.7652439009 20.8233458010
3 0.9172649508 24.9600489995
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.811818951384993
@@ 5 2 -198.502502254516799
@@ 5 3 -198.350481204556672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2906 %
Double Excitation Contribution : 7.7094 %
||T1||/||T2|| : 3.4599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.911604 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.096730 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.114762 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.117489 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.117489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.192136
Printed all double excitations greater than 0.055532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1234 %
Double Excitation Contribution : 92.8766 %
||T1||/||T2|| : 0.2769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.234181 |
| 5 1 | 1 3 | 29 | | 0.120126 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.638154 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.638154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.053379
Printed all double excitations greater than 0.192745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.5671 %
Double Excitation Contribution : 33.4329 %
||T1||/||T2|| : 1.4111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.783619 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.464550 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.170984 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.170984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.163177
Printed all double excitations greater than 0.115642
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0443454748 1.2067017520
2 0.2468956082 6.7183712553
3 0.8809547094 23.9719970698
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.223400680616663
@@ 5 2 -199.020850547159057
@@ 5 3 -198.386791445964946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5394 %
Double Excitation Contribution (+/-): 0.0996 % / 0.3610 %
||T1||/||T2|| : 14.7003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.990549 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.013645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199539
Printed all double excitations greater than 0.013574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2240 %
Double Excitation Contribution (+/-): 0.0572 % / 99.7188 %
||T1||/||T2|| : 0.0474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.021153 |
| 3 7 | 1 1 | 90 | | 0.021153 |
| 5 1 | 1 2 | 15 | | 0.010115 |
| 5 1 | 1 3 | 29 | | 0.024079 |
| 6 2 | 1 1 | 43 | | -0.015331 |
| 7 3 | 1 1 | 50 | | -0.015331 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.700828 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.009467
Printed all double excitations greater than 0.199776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7958 %
Double Excitation Contribution (+/-): 0.1426 % / 4.0616 %
||T1||/||T2|| : 4.7734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | -0.946640 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | -0.162368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041008
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0883220980 2.4033665427
2 0.5734804483 15.6051968148
3 0.8965498534 24.3963625237
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.179424057397767
@@ 6 2 -198.694265707120167
@@ 6 3 -198.371196302010389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8937 %
Double Excitation Contribution : 21.1063 %
||T1||/||T2|| : 1.9334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.884709 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.434949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.177644
Printed all double excitations greater than 0.091883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9354 %
Double Excitation Contribution : 79.0646 %
||T1||/||T2|| : 0.5146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.122886 |
| 5 2 | 1 1 | 22 | | 0.431335 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.849239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.091510
Printed all double excitations greater than 0.177837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7287 %
Double Excitation Contribution : 7.2713 %
||T1||/||T2|| : 3.5711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.940484 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.158269 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.068482 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.075443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.192591
Printed all double excitations greater than 0.053931
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0761516694 2.0721923354
2 0.4918596999 13.3841832700
3 0.8659628660 23.5640482593
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.191594485947348
@@ 6 2 -198.775886455540416
@@ 6 3 -198.401783289352295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4490 %
Double Excitation Contribution (+/-): 0.1134 % / 4.4376 %
||T1||/||T2|| : 4.5797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.971533 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.195732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195396
Printed all double excitations greater than 0.042666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1416 %
Double Excitation Contribution (+/-): 1.5233 % / 57.3351 %
||T1||/||T2|| : 0.8361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.215403 |
| 5 2 | 1 1 | 22 | | 0.585657 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.724968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.128283
Printed all double excitations greater than 0.153438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8110 %
Double Excitation Contribution (+/-): 0.3697 % / 1.8193 %
||T1||/||T2|| : 6.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.937217 |
| 5 2 | 2 1 | 23 | | 0.297495 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.073953 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | (-) 1004 | 0.029806 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.036129 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.040911 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.051662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197799
Printed all double excitations greater than 0.029590
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0883220980 2.4033665427
2 0.5734804483 15.6051968148
3 0.8965498534 24.3963625237
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.179424057397739
@@ 7 2 -198.694265707120167
@@ 7 3 -198.371196302010389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8937 %
Double Excitation Contribution : 21.1063 %
||T1||/||T2|| : 1.9334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.884709 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.434949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.177644
Printed all double excitations greater than 0.091883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9354 %
Double Excitation Contribution : 79.0646 %
||T1||/||T2|| : 0.5146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.122886 |
| 5 3 | 1 1 | 25 | | 0.431335 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.849239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.091510
Printed all double excitations greater than 0.177837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7287 %
Double Excitation Contribution : 7.2713 %
||T1||/||T2|| : 3.5711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.940484 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.158269 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.068482 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.075443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.192591
Printed all double excitations greater than 0.053931
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0761516694 2.0721923354
2 0.4918596999 13.3841832700
3 0.8659628660 23.5640482593
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.191594485947348
@@ 7 2 -198.775886455540416
@@ 7 3 -198.401783289352295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4490 %
Double Excitation Contribution (+/-): 0.1134 % / 4.4376 %
||T1||/||T2|| : 4.5797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.971533 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.195732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195396
Printed all double excitations greater than 0.042666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1416 %
Double Excitation Contribution (+/-): 1.5233 % / 57.3351 %
||T1||/||T2|| : 0.8361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.215403 |
| 5 3 | 1 1 | 25 | | 0.585657 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.724968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.128283
Printed all double excitations greater than 0.153438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8110 %
Double Excitation Contribution (+/-): 0.3697 % / 1.8193 %
||T1||/||T2|| : 6.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.937217 |
| 5 3 | 2 1 | 26 | | 0.297495 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.073953 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | (-) 1007 | 0.029806 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.036129 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.040911 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.051662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197799
Printed all double excitations greater than 0.029590
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2446138562 6.6562816247
2 0.7245073892 19.7148489305
3 1.0017986915 27.2603290960
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.023132299169021
@@ 8 2 -198.543238766190456
@@ 8 3 -198.265947463868287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0392 %
Double Excitation Contribution : 99.9608 %
||T1||/||T2|| : 0.0198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.010689 |
| 3 6 | 1 1 | 30 | | -0.010689 |
| 6 3 | 1 1 | 17 | | -0.007701 |
| 7 2 | 1 1 | 10 | | 0.007701 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.701688 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.701688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.003961
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2444 %
Double Excitation Contribution : 99.7556 %
||T1||/||T2|| : 0.0495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.028889 |
| 3 6 | 1 1 | 30 | | -0.028889 |
| 6 3 | 1 1 | 17 | | -0.018399 |
| 7 2 | 1 1 | 10 | | -0.018399 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.676253 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.676253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.009888
Printed all double excitations greater than 0.199755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0967 %
Double Excitation Contribution : 5.9033 %
||T1||/||T2|| : 3.9925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.673064 |
| 3 6 | 1 1 | 30 | | 0.673057 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.116618 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.116620 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | 0.057151 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | -0.057152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194007
Printed all double excitations greater than 0.048593
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2459962345 6.6938980519
2 0.6386748486 17.3792266894
3 0.9747416713 26.5240701231
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.021749920863328
@@ 8 2 -198.629071306829871
@@ 8 3 -198.293004484094354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1548 %
Double Excitation Contribution (+/-): 0.0572 % / 99.7880 %
||T1||/||T2|| : 0.0394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.021168 |
| 3 6 | 1 1 | 30 | | -0.021168 |
| 6 3 | 1 1 | 17 | | 0.015280 |
| 7 2 | 1 1 | 10 | | 0.015280 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.701101 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.701101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.007869
Printed all double excitations greater than 0.199845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6686 %
Double Excitation Contribution (+/-): 0.0941 % / 99.2373 %
||T1||/||T2|| : 0.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.046550 |
| 3 6 | 1 1 | 30 | | -0.046550 |
| 6 3 | 1 1 | 17 | | 0.031528 |
| 7 2 | 1 1 | 10 | | -0.031528 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.674537 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.674537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.016354
Printed all double excitations greater than 0.199330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2062 %
Double Excitation Contribution (+/-): 0.3016 % / 1.4922 %
||T1||/||T2|| : 7.3993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.675955 |
| 3 6 | 1 1 | 30 | | 0.675955 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.056700 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.056700 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.029021 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (-) 5571 | 0.033929 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.029021 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (-) 10399 | 0.033929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.198198
Printed all double excitations greater than 0.026786
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.2677461553905403
Iter. 1: Coupled cluster CC3 energy : -199.2990499645936495
Iter. 2: Coupled cluster CC3 energy : -199.2949935691238466
Iter. 3: Coupled cluster CC3 energy : -199.3001092933459120
Iter. 4: Coupled cluster CC3 energy : -199.3005771128077868
Iter. 5: Coupled cluster CC3 energy : -199.3004802447351267
Iter. 6: Coupled cluster CC3 energy : -199.3005587673248726
Iter. 7: Coupled cluster CC3 energy : -199.3005224386622274
Iter. 8: Coupled cluster CC3 energy : -199.3005281637705650
Iter. 9: Coupled cluster CC3 energy : -199.3005333020395824
Iter. 10: Coupled cluster CC3 energy : -199.3005319399161408
Iter. 11: Coupled cluster CC3 energy : -199.3005345320039225
Iter. 12: Coupled cluster CC3 energy : -199.3005346562991065
Iter. 13: Coupled cluster CC3 energy : -199.3005352653754017
Iter. 14: Coupled cluster CC3 energy : -199.3005341383817210
Iter. 15: Coupled cluster CC3 energy : -199.3005344276178903
Iter. 16: Coupled cluster CC3 energy : -199.3005346364170407
Iter. 17: Coupled cluster CC3 energy : -199.3005347344537199
Iter. 18: Coupled cluster CC3 energy : -199.3005347272544157
CC3 energy converged to within 0.10D-07 is -199.300534727254
Final 2-norm of the CC vector function: 1.52472765D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6599497146
Total RSTAR energy: -199.2677461554
Total CC3 energy: -199.3005347273
+--------------------------------------------+
! 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: 20587
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= 0.782245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1031520907 2.8069111714
2 0.4753442614 12.9347753277
3 0.5932258160 16.1424956020
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.197382636581608
@@ 1 2 -198.825190465901755
@@ 1 3 -198.707308911270047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0541 %
Double Excitation Contribution : 99.9459 %
||T1||/||T2|| : 0.0233
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 | 40 | | 0.008875 |
| 3 3 | 1 1 | 47 | | 0.008875 |
| 5 5 | 1 2 | 68 | | 0.009653 |
| 6 6 | 1 1 | 82 | | -0.010065 |
| 7 7 | 1 1 | 89 | | -0.010065 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.545520 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.545520 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.432433 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.432433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.004652
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3217 %
Double Excitation Contribution : 93.6783 %
||T1||/||T2|| : 0.2598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.052335 |
| 1 1 | 2 3 | 28 | | -0.137488 |
| 1 1 | 3 3 | 29 | | -0.067387 |
| 5 5 | 1 2 | 68 | | -0.186087 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.207870 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.207870 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.783841 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.290638 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.290638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.050286
Printed all double excitations greater than 0.193575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1709 %
Double Excitation Contribution : 97.8291 %
||T1||/||T2|| : 0.1490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.049956 |
| 1 1 | 2 3 | 28 | | -0.114442 |
| 1 1 | 3 3 | 29 | | -0.050455 |
| 5 5 | 1 2 | 68 | | -0.048568 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.329836 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.329836 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.597095 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.394131 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.394131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.029468
Printed all double excitations greater than 0.197817
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= 0.593226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108588 2.954835
2 0.483359 13.152869
3 0.603144 16.412390
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= 0.603144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108316 2.947415
2 0.482972 13.142342
3 0.602650 16.398945
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= 0.602650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108329 2.947782
2 0.482990 13.142819
3 0.602673 16.399556
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.697862122970122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0554 %
Double Excitation Contribution : 99.9446 %
||T1||/||T2|| : 0.0236
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 | 40 | | 0.009064 |
| 3 3 | 1 1 | 47 | | 0.009064 |
| 5 5 | 1 2 | 68 | | 0.009682 |
| 6 6 | 1 1 | 82 | | -0.010214 |
| 7 7 | 1 1 | 89 | | -0.010214 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.544729 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.544729 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.433311 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.433311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.004709
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6213 %
Double Excitation Contribution : 93.3787 %
||T1||/||T2|| : 0.2663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.053784 |
| 1 1 | 2 3 | 28 | | -0.142046 |
| 1 1 | 3 3 | 29 | | -0.069161 |
| 5 5 | 1 2 | 68 | | -0.189579 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.195912 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.195912 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.799036 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.274994 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.274995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.051464
Printed all double excitations greater than 0.193265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9753 %
Double Excitation Contribution : 98.0247 %
||T1||/||T2|| : 0.1420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.048876 |
| 1 1 | 2 3 | 28 | | -0.110306 |
| 1 1 | 3 3 | 29 | | -0.048182 |
| 5 5 | 1 2 | 68 | | -0.040753 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.338502 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.338501 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.570888 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.404973 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.404974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.028109
Printed all double excitations greater than 0.198015
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= 0.482990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111547 3.035358
2 0.487473 13.264809
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= 0.487473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108220 2.944804
2 0.111430 3.032169
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= 0.111430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117519 3.197848
2 0.120561 3.280635
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= 0.120561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117310 3.192158
2 0.120356 3.275052
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= 0.120356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117314 3.192285
2 0.120361 3.275176
Converged root to diff. -0.000005 for root 2 in 6 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.180174202463093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0470 %
Double Excitation Contribution : 99.9530 %
||T1||/||T2|| : 0.0217
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 | 40 | | 0.009341 |
| 3 3 | 1 1 | 47 | | -0.009341 |
| 6 6 | 1 1 | 82 | | -0.010335 |
| 6 6 | 4 1 | 85 | | 0.004335 |
| 7 7 | 1 1 | 89 | | 0.010334 |
| 7 7 | 4 1 | 92 | | -0.004335 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.553690 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.553689 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.421865 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.421864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.004335
Printed all double excitations greater than 0.199953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0585 %
Double Excitation Contribution : 99.9415 %
||T1||/||T2|| : 0.0242
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 | 40 | | 0.009467 |
| 3 3 | 1 1 | 47 | | 0.009467 |
| 5 5 | 1 2 | 68 | | 0.009790 |
| 6 6 | 1 1 | 82 | | -0.010542 |
| 7 7 | 1 1 | 89 | | -0.010542 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.543198 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.543197 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.434987 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.434986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.004838
Printed all double excitations greater than 0.199941
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117383 3.194163
Converged root to diff. -0.000069 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.183151408627396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0470 %
Double Excitation Contribution : 99.9530 %
||T1||/||T2|| : 0.0217
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 | 40 | | 0.009341 |
| 3 3 | 1 1 | 47 | | -0.009341 |
| 6 6 | 1 1 | 82 | | -0.010335 |
| 6 6 | 4 1 | 85 | | 0.004335 |
| 7 7 | 1 1 | 89 | | 0.010334 |
| 7 7 | 4 1 | 92 | | -0.004335 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.553690 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.553689 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.421865 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.421864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.004335
Printed all double excitations greater than 0.199953
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
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= 1.000953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8046133417 21.8946427802
2 0.9546525088 25.9774162052
3 0.9706202071 26.4119193769
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.495921385601918
@@ 1 2 -198.345882218408491
@@ 1 3 -198.329914520169893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9390 %
Double Excitation Contribution (+/-): 0.1806 % / 4.8804 %
||T1||/||T2|| : 4.3312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.957099 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.179339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194873
Printed all double excitations greater than 0.044993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6973 %
Double Excitation Contribution (+/-): 0.4544 % / 3.8482 %
||T1||/||T2|| : 4.7161
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 | 40 | | 0.598389 |
| 3 3 | 1 1 | 47 | | 0.598389 |
| 6 6 | 1 1 | 82 | | 0.309646 |
| 7 7 | 1 1 | 89 | | 0.309646 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.097874 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.097874 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.058688 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.058688 |
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.051682 |
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.051682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195650
Printed all double excitations greater than 0.041486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3280 %
Double Excitation Contribution (+/-): 33.4502 % / 62.2218 %
||T1||/||T2|| : 0.2127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.197618 |
| 5 5 | 1 2 | 68 | | 0.057564 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.402474 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.354606 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.402471 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.354603 |
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.386475 |
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.386473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.041608
Printed all double excitations greater than 0.195624
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= 0.970620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804808 21.899951
2 0.954747 25.979990
3 0.971714 26.441676
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= 0.971714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804806 21.899897
2 0.954748 25.980018
3 0.971676 26.440641
Converged root to diff. 0.000038 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.328859006145734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9556 %
Double Excitation Contribution (+/-): 0.1801 % / 4.8643 %
||T1||/||T2|| : 4.3387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.957143 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.179030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194890
Printed all double excitations greater than 0.044919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7404 %
Double Excitation Contribution (+/-): 0.4521 % / 3.8075 %
||T1||/||T2|| : 4.7409
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 | 40 | | 0.598575 |
| 3 3 | 1 1 | 47 | | 0.598575 |
| 6 6 | 1 1 | 82 | | 0.309713 |
| 7 7 | 1 1 | 89 | | 0.309713 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.097235 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.097235 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.058554 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.058554 |
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.051408 |
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.051408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195694
Printed all double excitations greater than 0.041277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5205 %
Double Excitation Contribution (+/-): 33.3068 % / 62.1727 %
||T1||/||T2|| : 0.2176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.202719 |
| 5 5 | 1 2 | 68 | | 0.056309 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.401580 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.354363 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.401577 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.354360 |
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.386526 |
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.386523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.042523
Printed all double excitations greater than 0.195427
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= 0.954748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804908 21.902653
2 0.954800 25.981423
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.345734965041032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9641 %
Double Excitation Contribution (+/-): 0.1799 % / 4.8560 %
||T1||/||T2|| : 4.3425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.957172 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.178865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194899
Printed all double excitations greater than 0.044882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7613 %
Double Excitation Contribution (+/-): 0.4504 % / 3.7883 %
||T1||/||T2|| : 4.7531
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 | 40 | | 0.598649 |
| 3 3 | 1 1 | 47 | | 0.598649 |
| 6 6 | 1 1 | 82 | | 0.309782 |
| 7 7 | 1 1 | 89 | | 0.309782 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.096943 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.096943 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.058455 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.058455 |
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.051286 |
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.051286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195715
Printed all double excitations greater than 0.041176
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.804908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.805824 21.927575
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.805824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.805822 21.927535
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 -198.494712607667879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0425 %
Double Excitation Contribution (+/-): 0.1778 % / 4.7797 %
||T1||/||T2|| : 4.3785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.957385 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.177321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194979
Printed all double excitations greater than 0.044531
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 0.940438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0437949530 1.1917212927
2 0.4741271153 12.9016550996
3 0.9218932511 25.0859914554
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.256739774246796
@@ 2 2 -198.826407611922860
@@ 2 3 -198.378641476185265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4788 %
Double Excitation Contribution : 25.5212 %
||T1||/||T2|| : 1.7083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.859455 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.481790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.172602
Printed all double excitations greater than 0.101037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5632 %
Double Excitation Contribution : 78.4368 %
||T1||/||T2|| : 0.5243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.096574 |
| 5 6 | 1 1 | 52 | | 0.448520 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.852934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.092872
Printed all double excitations greater than 0.177129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.5536 %
Double Excitation Contribution : 53.4464 %
||T1||/||T2|| : 0.9333
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 | 22 | | 0.660770 |
| 5 6 | 2 1 | 53 | | 0.140387 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.501596 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.426092 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.207432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.136460
Printed all double excitations greater than 0.146214
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= 0.921893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.043943 1.195756
2 0.474874 12.921969
3 0.922214 25.094715
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= 0.922214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.043941 1.195687
2 0.474860 12.921611
3 0.922210 25.094600
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.378325127822961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5337 %
Double Excitation Contribution : 25.4663 %
||T1||/||T2|| : 1.7108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.859773 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.481233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.172666
Printed all double excitations greater than 0.100928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5370 %
Double Excitation Contribution : 78.4630 %
||T1||/||T2|| : 0.5239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.096720 |
| 5 6 | 1 1 | 52 | | 0.448177 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.852996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.092816
Printed all double excitations greater than 0.177159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.4072 %
Double Excitation Contribution : 52.5928 %
||T1||/||T2|| : 0.9494
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 | 22 | | 0.666516 |
| 5 6 | 2 1 | 53 | | 0.143794 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.496137 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.421769 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.208053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.137706
Printed all double excitations greater than 0.145042
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= 0.474860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047156 1.283174
2 0.490195 13.338873
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= 0.490195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047055 1.280429
2 0.489740 13.326493
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= 0.489740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047058 1.280509
2 0.489754 13.326871
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.810781200547467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6255 %
Double Excitation Contribution : 24.3745 %
||T1||/||T2|| : 1.7614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.866078 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.470009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.173926
Printed all double excitations greater than 0.098741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9825 %
Double Excitation Contribution : 79.0175 %
||T1||/||T2|| : 0.5153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.099592 |
| 5 6 | 1 1 | 52 | | 0.440910 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.854568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.091613
Printed all double excitations greater than 0.177784
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.047058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049700 1.352398
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.049700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049685 1.352011
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.250849240080896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4572 %
Double Excitation Contribution : 23.5428 %
||T1||/||T2|| : 1.8021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.870849 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.461271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.174880
Printed all double excitations greater than 0.097042
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 0.893728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0266710357 0.7257558009
2 0.3920733838 10.6688594861
3 0.8815136844 23.9872075531
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.273863691510002
@@ 2 2 -198.908461343418224
@@ 2 3 -198.419021042833634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2636 %
Double Excitation Contribution (+/-): 0.1252 % / 5.6112 %
||T1||/||T2|| : 4.0537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.965231 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.220780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.194179
Printed all double excitations greater than 0.047902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.7837 %
Double Excitation Contribution (+/-): 1.8925 % / 57.3238 %
||T1||/||T2|| : 0.8299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.162230 |
| 5 6 | 1 1 | 52 | | 0.606390 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.733182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.127724
Printed all double excitations greater than 0.153904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9753 %
Double Excitation Contribution (+/-): 0.3259 % / 6.6988 %
||T1||/||T2|| : 3.6381
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 | 22 | | -0.817236 |
| 5 6 | 2 1 | 53 | | -0.502474 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.106886 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.147309 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | -0.087936 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | (-) 11415 | 0.080848 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.086955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.192847
Printed all double excitations greater than 0.053008
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= 0.881514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.026742 0.727684
2 0.392591 10.682946
3 0.881597 23.989468
Converged root to diff. -0.000083 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.418937954756018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2741 %
Double Excitation Contribution (+/-): 0.1252 % / 5.6006 %
||T1||/||T2|| : 4.0577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.965286 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.220550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.194190
Printed all double excitations greater than 0.047858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.7639 %
Double Excitation Contribution (+/-): 1.8939 % / 57.3421 %
||T1||/||T2|| : 0.8296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.162432 |
| 5 6 | 1 1 | 52 | | 0.606150 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.733254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.127693
Printed all double excitations greater than 0.153930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0289 %
Double Excitation Contribution (+/-): 0.3247 % / 6.6465 %
||T1||/||T2|| : 3.6531
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 | 22 | | -0.817423 |
| 5 6 | 2 1 | 53 | | -0.502698 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.105787 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.146900 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | -0.087756 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | (-) 11415 | 0.080211 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.086840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.192903
Printed all double excitations greater than 0.052806
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= 0.392591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029301 0.797314
2 0.410113 11.159754
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= 0.410113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029217 0.795028
2 0.409575 11.145092
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= 0.409575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029218 0.795071
2 0.409590 11.145524
Converged root to diff. -0.000016 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.890944258083522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6061 %
Double Excitation Contribution (+/-): 0.1256 % / 5.2683 %
||T1||/||T2|| : 4.1880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.967005 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.213245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.194531
Printed all double excitations greater than 0.046450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.0484 %
Double Excitation Contribution (+/-): 1.9276 % / 58.0240 %
||T1||/||T2|| : 0.8173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.169044 |
| 5 6 | 1 1 | 52 | | 0.597516 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.736173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.126568
Printed all double excitations greater than 0.154857
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.029218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.030906 0.840994
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.030906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.030905 0.840966
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.269629779249897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8000 %
Double Excitation Contribution (+/-): 0.1259 % / 5.0742 %
||T1||/||T2|| : 4.2697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.968008 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.208858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.194731
Printed all double excitations greater than 0.045607
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 0.940438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0437949530 1.1917212927
2 0.4741271153 12.9016550996
3 0.9218932511 25.0859914554
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.256739774246796
@@ 3 2 -198.826407611922860
@@ 3 3 -198.378641476185265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4788 %
Double Excitation Contribution : 25.5212 %
||T1||/||T2|| : 1.7083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.859455 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.481790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.172602
Printed all double excitations greater than 0.101037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5632 %
Double Excitation Contribution : 78.4368 %
||T1||/||T2|| : 0.5243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.096574 |
| 5 7 | 1 1 | 55 | | 0.448520 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.852934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.092872
Printed all double excitations greater than 0.177129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.5536 %
Double Excitation Contribution : 53.4464 %
||T1||/||T2|| : 0.9333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.660770 |
| 5 7 | 2 1 | 56 | | 0.140387 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.501596 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.426092 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.207432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.136460
Printed all double excitations greater than 0.146214
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= 0.921893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.043943 1.195756
2 0.474874 12.921969
3 0.922214 25.094715
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= 0.922214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.043941 1.195687
2 0.474860 12.921611
3 0.922210 25.094600
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.378325127822961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5337 %
Double Excitation Contribution : 25.4663 %
||T1||/||T2|| : 1.7108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.859773 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.481233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.172666
Printed all double excitations greater than 0.100928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5370 %
Double Excitation Contribution : 78.4630 %
||T1||/||T2|| : 0.5239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.096720 |
| 5 7 | 1 1 | 55 | | 0.448177 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.852996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.092816
Printed all double excitations greater than 0.177159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.4072 %
Double Excitation Contribution : 52.5928 %
||T1||/||T2|| : 0.9494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.666516 |
| 5 7 | 2 1 | 56 | | 0.143794 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.496137 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.421769 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.208053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.137706
Printed all double excitations greater than 0.145042
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= 0.474860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047156 1.283174
2 0.490195 13.338873
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= 0.490195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047055 1.280429
2 0.489740 13.326493
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= 0.489740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047058 1.280509
2 0.489754 13.326871
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.810781200547467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6255 %
Double Excitation Contribution : 24.3745 %
||T1||/||T2|| : 1.7614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.866078 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.470009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.173926
Printed all double excitations greater than 0.098741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9825 %
Double Excitation Contribution : 79.0175 %
||T1||/||T2|| : 0.5153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.099592 |
| 5 7 | 1 1 | 55 | | 0.440910 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.854568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.091613
Printed all double excitations greater than 0.177784
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.047058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049700 1.352398
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.049700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049685 1.352011
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.250849240080896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4572 %
Double Excitation Contribution : 23.5428 %
||T1||/||T2|| : 1.8021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.870849 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.461271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.174880
Printed all double excitations greater than 0.097042
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 0.893728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0266710357 0.7257558009
2 0.3920733838 10.6688594861
3 0.8815136844 23.9872075531
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.273863691510002
@@ 3 2 -198.908461343418224
@@ 3 3 -198.419021042833634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2636 %
Double Excitation Contribution (+/-): 0.1252 % / 5.6112 %
||T1||/||T2|| : 4.0537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.965231 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.220780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.194179
Printed all double excitations greater than 0.047902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.7837 %
Double Excitation Contribution (+/-): 1.8925 % / 57.3238 %
||T1||/||T2|| : 0.8299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.162230 |
| 5 7 | 1 1 | 55 | | 0.606390 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.733182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.127724
Printed all double excitations greater than 0.153904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9753 %
Double Excitation Contribution (+/-): 0.3259 % / 6.6988 %
||T1||/||T2|| : 3.6381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.817236 |
| 5 7 | 2 1 | 56 | | -0.502474 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.106886 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.147309 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | (-) 11703 | 0.080848 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | -0.087936 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.086955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.192847
Printed all double excitations greater than 0.053008
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= 0.881514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.026742 0.727684
2 0.392591 10.682946
3 0.881597 23.989468
Converged root to diff. -0.000083 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.418937954756018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2741 %
Double Excitation Contribution (+/-): 0.1252 % / 5.6006 %
||T1||/||T2|| : 4.0577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.965286 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.220550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.194190
Printed all double excitations greater than 0.047858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.7639 %
Double Excitation Contribution (+/-): 1.8939 % / 57.3421 %
||T1||/||T2|| : 0.8296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.162432 |
| 5 7 | 1 1 | 55 | | 0.606150 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.733254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.127693
Printed all double excitations greater than 0.153930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0289 %
Double Excitation Contribution (+/-): 0.3247 % / 6.6465 %
||T1||/||T2|| : 3.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.817423 |
| 5 7 | 2 1 | 56 | | -0.502698 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.105787 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.146900 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | (-) 11703 | 0.080211 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | -0.087756 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.086840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.192903
Printed all double excitations greater than 0.052806
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= 0.392591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029301 0.797314
2 0.410113 11.159754
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= 0.410113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029217 0.795028
2 0.409575 11.145092
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= 0.409575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029218 0.795071
2 0.409590 11.145524
Converged root to diff. -0.000016 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.890944258083522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6061 %
Double Excitation Contribution (+/-): 0.1256 % / 5.2683 %
||T1||/||T2|| : 4.1880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.967005 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.213245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.194531
Printed all double excitations greater than 0.046450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.0484 %
Double Excitation Contribution (+/-): 1.9276 % / 58.0240 %
||T1||/||T2|| : 0.8173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.169044 |
| 5 7 | 1 1 | 55 | | 0.597516 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.736173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.126568
Printed all double excitations greater than 0.154857
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.029218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.030906 0.840994
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.030906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.030905 0.840966
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.269629779249897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8000 %
Double Excitation Contribution (+/-): 0.1259 % / 5.0742 %
||T1||/||T2|| : 4.2697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.968008 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.208858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.194731
Printed all double excitations greater than 0.045607
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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= 1.041197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0911993498 2.4816605464
2 0.4577223862 12.4552597126
3 0.9793775116 26.6502177545
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.209335377479448
@@ 4 2 -198.842812341047278
@@ 4 3 -198.321157215662282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0206 %
Double Excitation Contribution : 99.9794 %
||T1||/||T2|| : 0.0144
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 | 17 | | -0.006016 |
| 3 2 | 1 1 | 10 | | -0.006016 |
| 6 7 | 1 1 | 37 | | 0.006791 |
| 6 7 | 4 1 | 40 | | -0.003097 |
| 7 6 | 1 1 | 30 | | 0.006791 |
| 7 6 | 4 1 | 33 | | -0.003097 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.798738 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.588294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.002870
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0374 %
Double Excitation Contribution : 99.9626 %
||T1||/||T2|| : 0.0193
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 | 17 | | -0.010416 |
| 3 2 | 1 1 | 10 | | -0.010416 |
| 6 7 | 1 1 | 37 | | -0.006868 |
| 7 6 | 1 1 | 30 | | -0.006868 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.581772 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.790692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.003868
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1763 %
Double Excitation Contribution : 99.8237 %
||T1||/||T2|| : 0.0420
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 | 17 | | 0.028036 |
| 3 2 | 1 1 | 10 | | -0.028036 |
| 6 7 | 1 1 | 37 | | 0.008608 |
| 7 6 | 1 1 | 30 | | -0.008608 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.477857 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.477857 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.500037 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.500037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.008398
Printed all double excitations greater than 0.199824
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= 0.979378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093354 2.540298
2 0.464095 12.628660
3 0.981603 26.710781
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= 0.981603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093278 2.538224
2 0.463872 12.622597
3 0.981524 26.708636
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.319010382142523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0209 %
Double Excitation Contribution : 99.9791 %
||T1||/||T2|| : 0.0144
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 | 17 | | -0.006068 |
| 3 2 | 1 1 | 10 | | -0.006068 |
| 6 7 | 1 1 | 37 | | 0.006843 |
| 6 7 | 4 1 | 40 | | -0.003096 |
| 7 6 | 1 1 | 30 | | 0.006843 |
| 7 6 | 4 1 | 33 | | -0.003096 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.797712 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.589641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.002888
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0394 %
Double Excitation Contribution : 99.9606 %
||T1||/||T2|| : 0.0198
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 | 17 | | -0.010714 |
| 3 2 | 1 1 | 10 | | -0.010714 |
| 6 7 | 1 1 | 37 | | -0.007096 |
| 7 6 | 1 1 | 30 | | -0.007096 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.582710 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.789304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.003968
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1925 %
Double Excitation Contribution : 99.8075 %
||T1||/||T2|| : 0.0439
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 | 17 | | 0.029303 |
| 3 2 | 1 1 | 10 | | -0.029303 |
| 6 7 | 1 1 | 37 | | 0.009062 |
| 7 6 | 1 1 | 30 | | -0.009062 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.478271 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.478271 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.499480 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.499480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.008774
Printed all double excitations greater than 0.199807
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= 0.463872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108849 2.961929
2 0.505939 13.767313
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= 0.505939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107724 2.931313
2 0.503113 13.690405
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= 0.503113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107800 2.933389
2 0.503306 13.695648
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= 0.503306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107795 2.933248
2 0.503293 13.695287
Converged root to diff. 0.000013 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.797242162183977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0227 %
Double Excitation Contribution : 99.9773 %
||T1||/||T2|| : 0.0151
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 | 17 | | -0.006443 |
| 3 2 | 1 1 | 10 | | -0.006443 |
| 6 7 | 1 1 | 37 | | 0.007172 |
| 6 7 | 4 1 | 40 | | -0.003089 |
| 7 6 | 1 1 | 30 | | 0.007172 |
| 7 6 | 4 1 | 33 | | -0.003089 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.791808 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.597255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.003015
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0532 %
Double Excitation Contribution : 99.9468 %
||T1||/||T2|| : 0.0231
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 | 17 | | -0.012622 |
| 3 2 | 1 1 | 10 | | -0.012622 |
| 6 7 | 1 1 | 37 | | -0.008550 |
| 7 6 | 1 1 | 30 | | -0.008550 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.587637 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.781031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.004613
Printed all double excitations greater than 0.199947
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117601 3.200099
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117377 3.193995
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117382 3.194135
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.183152434901530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0238 %
Double Excitation Contribution : 99.9762 %
||T1||/||T2|| : 0.0154
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 | 17 | | -0.006655 |
| 3 2 | 1 1 | 10 | | -0.006655 |
| 6 7 | 1 1 | 37 | | 0.007362 |
| 7 6 | 1 1 | 30 | | 0.007362 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.788814 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.601047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.003088
Printed all double excitations greater than 0.199976
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Wed Oct 9 12:00:53 2019
Host name : nazare079.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 4 hours 20 minutes 21 seconds
Total wall time used in DALTON: 50 minutes 33 seconds
QTRACE dump of internal trace stack
========================
level module
========================
6 CCEQ_SOL
5 CC_EXCI
4 CC_DRV
3 CC
2 DALTON
1 DALTON main
========================
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