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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 12:05:31 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
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 3.200
*******************************************************************
*********** 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 1.60000000 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 1.6000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000
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: 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 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 27.238885 0.000000 1.000000 0.000000
IC 27.238885 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 18553.59 MHz ( 0.618881 cm-1)
@ Nuclear repulsion energy : 25.312500000000 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 0.28 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.09 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
-26.384124 -1.680070 -0.797396
Huckel EHT eigenvalues for symmetry : 2
-0.771939
Huckel EHT eigenvalues for symmetry : 3
-0.771939
Huckel EHT eigenvalues for symmetry : 5
-26.382901 -1.506602 -0.619306
Huckel EHT eigenvalues for symmetry : 6
-0.688061
Huckel EHT eigenvalues for symmetry : 7
-0.688061
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 12:05:31 2019
Host name : nazare078.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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.624021005 1.36D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002454
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.685375356 2.68D-01 -6.14D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002428
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.688070248 5.23D-02 -2.69D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002779
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.688306918 1.52D-02 -2.37D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002506
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.688320895 3.53D-03 -1.40D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002595
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.688321429 5.93D-04 -5.33D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002557
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.688321447 6.14D-05 -1.79D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002562
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.688321447 4.91D-06 -2.20D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002562
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.688321447 6.21D-07 -2.07D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.688321446944 6.21D-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 -26.44679909 -1.67305988 -0.65857522 0.67520065 0.99750311
1.94846224 2.16509105 3.19123965 3.78478894 7.15731318
7.27690094 8.71961346 8.73026397 9.06854443 13.12101394
22.11404154
2 B3u -0.77180574 0.79173495 1.97211221 3.80415442 7.17934916
7.33078255 8.59790168 8.83145536
3 B2u -0.77180574 0.79173495 1.97211221 3.80415442 7.17934916
7.33078255 8.59790168 8.83145536
4 B1g 2.16509105 7.27690094 8.73026397
5 B1u -26.44665953 -1.55245512 -0.06594975 0.76162191 1.17719197
2.25232294 3.09752019 3.38424243 4.42701666 7.30974193
7.41297313 8.79197862 9.00487763 10.14242722 14.05563906
22.13749932
6 B2g -0.70475600 0.93490853 2.52680046 3.94761135 7.33282904
7.35882022 8.97803274 9.02239881
7 B3g -0.70475600 0.93490853 2.52680046 3.94761135 7.33282904
7.35882022 8.97803274 9.02239881
8 Au 2.25232294 7.30974193 8.79197862
E(LUMO) : -0.06594975 au (symmetry 5)
- E(HOMO) : -0.65857522 au (symmetry 1)
------------------------------------------
gap : 0.59262547 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.126 0.025
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.688321446944
@ Nuclear repulsion: 25.312500000000
@ Electronic energy: -224.000821446944
@ Final gradient norm: 0.000000620813
Date and time (Linux) : Wed Oct 9 12:05:31 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0038 0.0069 0.0371 -0.0144 0.1080 0.0000
2 F :s -0.0121 0.6757 0.1280 -0.2186 0.0161 0.5677 0.0000
3 F :s 0.0039 0.0047 -0.0024 -0.5057 0.1006 -0.1358 -0.0000
4 F :s 0.0014 -0.0134 0.0211 2.0820 -0.1972 0.0223 0.0000
5 F :pz -0.0012 -0.0316 0.6088 -0.0221 -0.1592 -0.5040 -0.0000
6 F :pz 0.0004 -0.0161 0.0334 -0.1163 -1.1088 0.4173 0.0000
7 F :pz 0.0004 0.0024 0.0278 0.2113 0.9500 0.2054 0.0000
8 F :dxx 0.0009 0.0008 -0.0000 -0.0510 0.0114 -0.0205 0.0042
9 F :dyy 0.0009 0.0008 -0.0000 -0.0510 0.0114 -0.0205 -0.0042
10 F :dzz 0.0008 0.0008 -0.0020 -0.0499 0.0064 -0.0190 -0.0000
11 F :dxx 0.0016 0.0008 0.0026 -0.3553 0.0411 0.0592 -0.3534
12 F :dyy 0.0016 0.0008 0.0026 -0.3553 0.0411 0.0592 0.3534
13 F :dzz 0.0015 0.0062 -0.0176 -0.3805 0.1525 -0.4547 -0.0000
14 F :fxxz 0.0001 0.0016 -0.0037 0.0080 0.0799 -0.0355 0.0024
15 F :fyyz 0.0001 0.0016 -0.0037 0.0080 0.0799 -0.0355 -0.0024
16 F :fzzz 0.0001 0.0005 -0.0001 0.0102 0.0721 -0.0272 -0.0000
Orbital 8 9 10 11 12 13
1 F :s 0.6437 -0.0956 -0.0600 -0.0000 -0.0421 -0.0000
2 F :s 2.9291 -0.4239 -0.1356 -0.0000 -0.1860 -0.0000
3 F :s -0.9590 0.1055 0.0409 0.0000 0.0579 0.0000
4 F :s 0.7125 -0.0800 0.1871 -0.0000 -0.0633 0.0000
5 F :pz -0.1661 -2.4205 -0.3295 0.0000 0.2226 0.0000
6 F :pz 0.3589 4.0766 0.1917 0.0000 0.6784 -0.0000
7 F :pz -0.0412 0.1028 0.0402 -0.0000 -0.1462 -0.0000
8 F :dxx -0.1391 0.0129 0.0196 -0.0047 -0.2038 -0.4089
9 F :dyy -0.1391 0.0129 0.0196 0.0047 -0.2038 0.4089
10 F :dzz -0.1286 0.0304 -0.0048 0.0000 0.4471 0.0000
11 F :dxx -0.8292 0.0260 -0.0324 -0.0018 0.1506 0.2007
12 F :dyy -0.8292 0.0260 -0.0324 0.0018 0.1506 -0.2007
13 F :dzz -0.6605 0.1814 -0.0470 -0.0000 -0.1388 0.0000
14 F :fxxz -0.0308 -0.3062 0.2950 -0.3533 -0.1202 0.0050
15 F :fyyz -0.0308 -0.3062 0.2950 0.3533 -0.1202 -0.0050
16 F :fzzz -0.0171 -0.2783 -0.1498 -0.0000 -0.1762 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6973 -0.2610 0.0824 -2.4540 -0.0690 -0.0000 0.0302
2 F :px -0.0066 -0.8316 -0.2153 4.0794 -0.0551 0.0000 0.5183
3 F :px -0.0087 0.9126 0.0970 0.2173 0.0391 -0.0000 -0.1006
4 F :dxz -0.0012 -0.0018 -0.0155 0.0082 -0.0597 0.0000 0.7960
5 F :dxz -0.0064 -0.0091 0.6855 0.0080 -0.0064 -0.0000 -0.3639
6 F :fxxx -0.0001 0.0597 0.0188 -0.2979 0.1308 -0.1443 -0.0779
7 F :fxyy -0.0001 0.0597 0.0188 -0.2979 0.1308 0.4330 -0.0779
8 F :fxzz 0.0025 0.0577 0.0066 -0.2855 -0.4232 -0.0000 -0.1332
Orbital 8
1 F :px 0.0406
2 F :px 3.1945
3 F :px -0.4163
4 F :dxz -0.1438
5 F :dxz 0.0690
6 F :fxxx -0.5301
7 F :fxyy -0.5301
8 F :fxzz -0.5562
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6973 -0.2610 0.0824 -2.4540 -0.0690 0.0000 0.0302
2 F :py -0.0066 -0.8316 -0.2153 4.0794 -0.0551 0.0000 0.5183
3 F :py -0.0087 0.9126 0.0970 0.2173 0.0391 -0.0000 -0.1006
4 F :dyz -0.0012 -0.0018 -0.0155 0.0082 -0.0597 0.0000 0.7960
5 F :dyz -0.0064 -0.0091 0.6855 0.0080 -0.0064 -0.0000 -0.3639
6 F :fxxy -0.0001 0.0597 0.0188 -0.2979 0.1308 0.4330 -0.0779
7 F :fyyy -0.0001 0.0597 0.0188 -0.2979 0.1308 -0.1443 -0.0779
8 F :fyzz 0.0025 0.0577 0.0066 -0.2855 -0.4232 -0.0000 -0.1332
Orbital 8
1 F :py 0.0406
2 F :py 3.1945
3 F :py -0.4163
4 F :dyz -0.1438
5 F :dyz 0.0690
6 F :fxxy -0.5301
7 F :fyyy -0.5301
8 F :fyzz -0.5562
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0084 0.0093 0.8178
2 F :dxy 0.7068 0.0037 -0.4013
3 F :fxyz -0.0049 0.7067 -0.0101
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0012 0.0011 0.0323 -0.0584 0.0000 -0.0937
2 F :s -0.0124 0.7179 -0.1333 -0.1220 -0.3948 -0.0000 -0.3834
3 F :s 0.0041 0.0042 -0.0089 -0.3378 -0.5656 -0.0000 -0.2503
4 F :s 0.0007 0.0006 -0.0569 1.2736 3.4583 0.0000 2.0448
5 F :pz -0.0010 0.0527 0.7214 -0.2012 0.0503 0.0000 -0.6442
6 F :pz 0.0001 -0.0009 -0.0445 -0.6454 0.7061 -0.0000 1.2701
7 F :pz 0.0006 -0.0079 0.1738 0.8449 -1.6570 -0.0000 -0.9984
8 F :dxx 0.0010 0.0010 -0.0017 -0.0361 -0.0414 -0.0018 -0.0177
9 F :dyy 0.0010 0.0010 -0.0017 -0.0361 -0.0414 0.0018 -0.0177
10 F :dzz 0.0008 -0.0001 -0.0003 -0.0320 -0.0556 0.0000 -0.0010
11 F :dxx 0.0018 0.0019 -0.0065 -0.2299 -0.4265 0.3567 -0.4490
12 F :dyy 0.0018 0.0019 -0.0065 -0.2299 -0.4265 -0.3567 -0.4490
13 F :dzz 0.0016 -0.0009 0.0005 -0.2553 -0.4307 0.0000 0.3101
14 F :fxxz 0.0001 -0.0002 0.0038 0.0440 -0.0419 0.0008 -0.0985
15 F :fyyz 0.0001 -0.0002 0.0038 0.0440 -0.0419 -0.0008 -0.0985
16 F :fzzz 0.0001 0.0002 0.0045 0.0447 -0.0482 -0.0000 -0.0839
Orbital 8 9 10 11 12
1 F :s -0.6059 0.1222 0.0000 0.1528 0.0000
2 F :s -2.7979 0.6818 0.0000 0.4423 0.0000
3 F :s 1.0455 -0.2632 -0.0000 -0.1793 -0.0000
4 F :s -1.6001 0.7670 -0.0000 -0.0939 0.0000
5 F :pz -0.6355 -2.4034 0.0000 0.2512 0.0000
6 F :pz 0.9712 3.8517 0.0000 0.5145 -0.0000
7 F :pz 0.4474 0.0335 0.0000 -0.1962 -0.0000
8 F :dxx 0.1405 -0.0194 0.0100 -0.0842 0.4103
9 F :dyy 0.1405 -0.0194 -0.0100 -0.0842 -0.4103
10 F :dzz 0.1343 -0.0453 -0.0000 0.0634 -0.0000
11 F :dxx 0.8935 -0.2234 -0.0025 -0.0197 -0.2082
12 F :dyy 0.8935 -0.2234 0.0025 -0.0197 0.2082
13 F :dzz 0.7785 -0.3821 0.0000 -0.0402 -0.0000
14 F :fxxz -0.0773 -0.2281 -0.3536 0.1286 0.0096
15 F :fyyz -0.0773 -0.2281 0.3536 0.1286 -0.0096
16 F :fzzz -0.0717 -0.2848 -0.0000 -0.2913 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7356 -0.1896 0.0359 -2.4990 -0.0000 -0.0249 -0.0815
2 F :px -0.0081 -0.9234 0.1000 4.1481 0.0000 -0.1976 2.6236
3 F :px -0.0022 1.1708 -0.2277 0.0619 -0.0000 0.0676 -0.4332
4 F :dxz -0.0004 0.0035 0.0073 0.0019 0.0000 -0.0967 -0.5734
5 F :dxz 0.0011 0.0269 0.7485 0.0422 -0.0000 0.0097 0.3365
6 F :fxxx 0.0003 0.0641 -0.0090 -0.2922 -0.1443 -0.0769 -0.4111
7 F :fxyy 0.0003 0.0641 -0.0090 -0.2922 0.4330 -0.0769 -0.4111
8 F :fxzz 0.0017 0.0643 0.0039 -0.2986 -0.0000 0.4778 -0.4356
Orbital 8
1 F :px 0.0243
2 F :px -2.3347
3 F :px 0.2942
4 F :dxz -0.5968
5 F :dxz 0.3417
6 F :fxxx 0.4007
7 F :fxyy 0.4007
8 F :fxzz 0.3167
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7356 -0.1896 0.0359 -2.4990 -0.0000 -0.0249 -0.0815
2 F :py -0.0081 -0.9234 0.1000 4.1481 0.0000 -0.1976 2.6236
3 F :py -0.0022 1.1708 -0.2277 0.0619 -0.0000 0.0676 -0.4332
4 F :dyz -0.0004 0.0035 0.0073 0.0019 0.0000 -0.0967 -0.5734
5 F :dyz 0.0011 0.0269 0.7485 0.0422 -0.0000 0.0097 0.3365
6 F :fxxy 0.0003 0.0641 -0.0090 -0.2922 0.4330 -0.0769 -0.4111
7 F :fyyy 0.0003 0.0641 -0.0090 -0.2922 -0.1443 -0.0769 -0.4111
8 F :fyzz 0.0017 0.0643 0.0039 -0.2986 -0.0000 0.4778 -0.4356
Orbital 8
1 F :py 0.0243
2 F :py -2.3347
3 F :py 0.2942
4 F :dyz -0.5968
5 F :dyz 0.3417
6 F :fxxy 0.4007
7 F :fyyy 0.4007
8 F :fyzz 0.3167
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0037 -0.0200 -0.8206
2 F :dxy 0.7134 0.0051 0.4163
3 F :fxyz 0.0016 0.7072 -0.0192
Total CPU time used in SIRIUS : 0.16 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 12:05:31 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4468
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4467
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster MP2 energy : -199.2476155785884089
Iter. 1: Coupled cluster CC2 energy : -199.2476046845848145
Iter. 2: Coupled cluster CC2 energy : -199.2586364052527870
Iter. 3: Coupled cluster CC2 energy : -199.2617237528667999
Iter. 4: Coupled cluster CC2 energy : -199.2616895260435399
Iter. 5: Coupled cluster CC2 energy : -199.2616803283142417
Iter. 6: Coupled cluster CC2 energy : -199.2616901763855708
Iter. 7: Coupled cluster CC2 energy : -199.2616914119790295
Iter. 8: Coupled cluster CC2 energy : -199.2616911420880399
Iter. 9: Coupled cluster CC2 energy : -199.2616911354801630
CC2 energy converged to within 0.10D-07 is -199.261691135480
Final 2-norm of the CC vector function: 1.46269461D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6883214469
Total MP2 energy: -199.2476155786
Total CC2 energy: -199.2616911355
+--------------------------------------------+
! 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: 12175
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 0.8942785178 24.3345563378
2 1.0296943117 28.0194075347
3 1.0395247955 28.2869086068
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.367412617710130
@@ 1 2 -198.231996823773216
@@ 1 3 -198.222166339955635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6848 %
Double Excitation Contribution : 19.3152 %
||T1||/||T2|| : 2.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.877154 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.226745 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.320055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.179649
Printed all double excitations greater than 0.087898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1150 %
Double Excitation Contribution : 8.8850 %
||T1||/||T2|| : 3.2023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.913013 |
| 1 1 | 2 2 | 15 | | -0.224896 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.060608 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.229839 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.080434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.190908
Printed all double excitations greater than 0.059616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7145 %
Double Excitation Contribution : 12.2855 %
||T1||/||T2|| : 2.6720
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 | 27 | | -0.559718 |
| 3 3 | 1 1 | 34 | | -0.559718 |
| 6 6 | 1 1 | 55 | | 0.312469 |
| 7 7 | 1 1 | 62 | | 0.312469 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | 0.109386 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.109386 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.177180 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | -0.177180 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | 0.076036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.187312
Printed all double excitations greater than 0.070101
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8339365810 22.6925687131
2 0.9643181911 26.2404327995
3 1.0004563424 27.2238019177
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.427754554452576
@@ 1 2 -198.297372944350883
@@ 1 3 -198.261234793103910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3325 %
Double Excitation Contribution (+/-): 0.2714 % / 1.3961 %
||T1||/||T2|| : 7.6791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.971432 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.070393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9357 %
Double Excitation Contribution (+/-): 0.9081 % / 1.1562 %
||T1||/||T2|| : 6.8879
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 | 27 | | 0.654407 |
| 3 3 | 1 1 | 34 | | 0.654386 |
| 6 6 | 1 1 | 55 | | 0.202319 |
| 7 7 | 1 1 | 62 | | 0.202309 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.055568 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.055565 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.063347 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.063344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7938 %
Double Excitation Contribution (+/-): 1.3162 % / 1.8900 %
||T1||/||T2|| : 5.4945
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 | 27 | | 0.691749 |
| 3 3 | 1 1 | 34 | | -0.691729 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.069723 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.069719 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.076644 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.076638 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.036469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035812
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
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 0.0874093728 2.3785300262
2 0.9065346516 24.6680627050
3 0.9444008630 25.6984547305
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.174281762704140
@@ 2 2 -198.355156483854188
@@ 2 3 -198.317290272511372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9164 %
Double Excitation Contribution : 7.0836 %
||T1||/||T2|| : 3.6217
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 | 38 | | 0.959610 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.213795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192786
Printed all double excitations greater than 0.053230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3972 %
Double Excitation Contribution : 12.6028 %
||T1||/||T2|| : 2.6334
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 | 15 | | 0.814098 |
| 5 6 | 2 1 | 39 | | -0.453017 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.071196 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.164689 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.243858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.186973
Printed all double excitations greater than 0.071001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6969 %
Double Excitation Contribution : 5.3031 %
||T1||/||T2|| : 4.2258
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 | 15 | | 0.499491 |
| 5 6 | 2 1 | 39 | | 0.832297 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.129035 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.068918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046057
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0511259277 1.3912072616
2 0.8879911049 24.1634671297
3 0.9173594290 24.9626198809
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.210565207786715
@@ 2 2 -198.373700030609967
@@ 2 3 -198.344331706491033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2326 %
Double Excitation Contribution (+/-): 0.3251 % / 1.4423 %
||T1||/||T2|| : 7.4553
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 | 38 | | 0.985042 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.089702 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5875 %
Double Excitation Contribution (+/-): 1.3552 % / 2.0573 %
||T1||/||T2|| : 5.3202
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 | 15 | | 0.969058 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.097774 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.106770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196558
Printed all double excitations greater than 0.036946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1065 %
Double Excitation Contribution (+/-): 1.5354 % / 2.3581 %
||T1||/||T2|| : 4.9683
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 | 39 | | 0.973329 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | 0.049431 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.095365 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.100546 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.058878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196068
Printed all double excitations greater than 0.039464
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0874093728 2.3785300262
2 0.9065346516 24.6680627050
3 0.9444008630 25.6984547305
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.174281762704140
@@ 3 2 -198.355156483854188
@@ 3 3 -198.317290272511372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9164 %
Double Excitation Contribution : 7.0836 %
||T1||/||T2|| : 3.6217
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 | 41 | | 0.959610 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.213795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192786
Printed all double excitations greater than 0.053230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3972 %
Double Excitation Contribution : 12.6028 %
||T1||/||T2|| : 2.6334
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 | 18 | | 0.814098 |
| 5 7 | 2 1 | 42 | | -0.453017 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.164689 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.071196 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.243858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.186973
Printed all double excitations greater than 0.071001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6969 %
Double Excitation Contribution : 5.3031 %
||T1||/||T2|| : 4.2258
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 | 18 | | 0.499491 |
| 5 7 | 2 1 | 42 | | 0.832297 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.129035 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.068918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046057
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0511259277 1.3912072616
2 0.8879911049 24.1634671297
3 0.9173594290 24.9626198809
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.210565207786715
@@ 3 2 -198.373700030609967
@@ 3 3 -198.344331706491033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2326 %
Double Excitation Contribution (+/-): 0.3251 % / 1.4423 %
||T1||/||T2|| : 7.4553
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 | 41 | | 0.985042 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.089702 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5875 %
Double Excitation Contribution (+/-): 1.3552 % / 2.0573 %
||T1||/||T2|| : 5.3202
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 | 18 | | 0.969058 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.097774 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.106770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196558
Printed all double excitations greater than 0.036946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1065 %
Double Excitation Contribution (+/-): 1.5354 % / 2.3581 %
||T1||/||T2|| : 4.9683
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 | 42 | | 0.973329 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | 0.049431 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.095365 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.100546 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.058878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196068
Printed all double excitations greater than 0.039464
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0198746050 27.7521997233
2 1.0211982232 27.7882172070
3 1.1182118935 30.4280934633
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.241816530456532
@@ 4 2 -198.240492912246026
@@ 4 3 -198.143479241937712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7980 %
Double Excitation Contribution : 9.2020 %
||T1||/||T2|| : 3.1412
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 | 14 | | 0.671018 |
| 3 2 | 1 1 | 7 | | -0.671314 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.072782 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.072748 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.164965 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.164890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.190576
Printed all double excitations greater than 0.060669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2330 %
Double Excitation Contribution : 9.7670 %
||T1||/||T2|| : 3.0395
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 | 14 | | 0.666530 |
| 3 2 | 1 1 | 7 | | 0.666306 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.077600 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.077626 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.167144 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.167199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.189982
Printed all double excitations greater than 0.062504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4072 %
Double Excitation Contribution : 6.5928 %
||T1||/||T2|| : 3.7640
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 | 31 | | 0.673425 |
| 7 6 | 1 1 | 24 | | -0.673705 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.131978 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.131923 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.053779 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.053759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193295
Printed all double excitations greater than 0.051353
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0004552425 27.2237719891
2 1.0198014413 27.7502088374
3 1.0987181718 29.8976423119
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.261235892958837
@@ 4 2 -198.241889694168663
@@ 4 3 -198.162972963657893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7938 %
Double Excitation Contribution (+/-): 1.3162 % / 1.8900 %
||T1||/||T2|| : 5.4945
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 | 14 | | 0.691732 |
| 3 2 | 1 1 | 7 | | 0.691744 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.069722 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.069721 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.076642 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.076640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8071 %
Double Excitation Contribution (+/-): 1.7325 % / 2.4604 %
||T1||/||T2|| : 4.7801
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 | 14 | | 0.689367 |
| 3 2 | 1 1 | 7 | | -0.689362 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.077494 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.077495 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.084748 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.084749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3477 %
Double Excitation Contribution (+/-): 1.5382 % / 2.1141 %
||T1||/||T2|| : 5.1362
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 | 31 | | 0.693236 |
| 7 6 | 1 1 | 24 | | 0.693340 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.041310 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.041305 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.066938 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.072677 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.066929 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.072668 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.042751 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.042749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.196314
Printed all double excitations greater than 0.038222
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
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 0.4724898113 12.8571017905
2 0.9678187675 26.3356883286
3 0.9910750066 26.9685227852
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.789201324182301
@@ 5 2 -198.293872367960944
@@ 5 3 -198.270616128891817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6840 %
Double Excitation Contribution : 3.3160 %
||T1||/||T2|| : 5.3997
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 | | 0.935827 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.050579 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.066510 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.057321 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.044988 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.044988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.196656
Printed all double excitations greater than 0.036420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0883 %
Double Excitation Contribution : 7.9117 %
||T1||/||T2|| : 3.4117
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 | 56 | | -0.677863 |
| 3 7 | 1 1 | 63 | | 0.677863 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.145282 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.145282 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.067059 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.067059 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.068903 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.068903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.191925
Printed all double excitations greater than 0.056256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9530 %
Double Excitation Contribution : 13.0470 %
||T1||/||T2|| : 2.5816
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 | 56 | | -0.365613 |
| 3 7 | 1 1 | 63 | | -0.365613 |
| 5 1 | 1 1 | 1 | | 0.730082 |
| 5 1 | 2 2 | 16 | | 0.235352 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.096277 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.096277 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.252437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.186497
Printed all double excitations greater than 0.072241
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
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 0.1009258567 2.7463322637
2 0.9117040206 24.8087283901
3 0.9449908175 25.7145082088
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.160765278767144
@@ 5 2 -198.349987114888307
@@ 5 3 -198.316700318020082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5395 %
Double Excitation Contribution (+/-): 0.1122 % / 0.3484 %
||T1||/||T2|| : 14.7014
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 | | 0.989744 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.020408 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.015298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199539
Printed all double excitations greater than 0.013573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8602 %
Double Excitation Contribution (+/-): 0.8658 % / 1.2740 %
||T1||/||T2|| : 6.7626
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 | 56 | | -0.631492 |
| 3 7 | 1 1 | 63 | | -0.631492 |
| 5 1 | 1 1 | 1 | | -0.352661 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.060046 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.060046 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.051794 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.051794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0858 %
Double Excitation Contribution (+/-): 0.4085 % / 1.5057 %
||T1||/||T2|| : 7.1582
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 | 56 | | 0.250721 |
| 3 7 | 1 1 | 63 | | 0.250721 |
| 5 1 | 1 1 | 1 | | -0.909853 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | -0.070014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198077
Printed all double excitations greater than 0.027671
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.848
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1461089395 3.9758264897
2 0.8552464637 23.2724401168
3 0.9899635560 26.9382786759
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.115582195961679
@@ 6 2 -198.406444671822527
@@ 6 3 -198.271727579491596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4668 %
Double Excitation Contribution : 8.5332 %
||T1||/||T2|| : 3.2740
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 | 15 | | 0.952383 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.241375 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.060587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191277
Printed all double excitations greater than 0.058423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2364 %
Double Excitation Contribution : 8.7636 %
||T1||/||T2|| : 3.2266
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 | 39 | | 0.948470 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.207205 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.062033 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.096975 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.064753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.191035
Printed all double excitations greater than 0.059207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9358 %
Double Excitation Contribution : 9.0642 %
||T1||/||T2|| : 3.1674
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 | 16 | | 0.942263 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.074496 |
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | -0.075970 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.210119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.190721
Printed all double excitations greater than 0.060214
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1192082204 3.2438206860
2 0.8360820940 22.7509510896
3 0.9737836446 26.4980008897
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.142482915090739
@@ 6 2 -198.425609041529356
@@ 6 3 -198.287907490912147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0208 %
Double Excitation Contribution (+/-): 0.3081 % / 1.6711 %
||T1||/||T2|| : 7.0375
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 | 15 | | 0.984334 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.100197 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.030545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198011
Printed all double excitations greater than 0.028137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7718 %
Double Excitation Contribution (+/-): 1.2804 % / 1.9478 %
||T1||/||T2|| : 5.4752
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 | 39 | | 0.975727 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.098892 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.037327 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.091190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196745
Printed all double excitations greater than 0.035934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9553 %
Double Excitation Contribution (+/-): 1.5693 % / 2.4754 %
||T1||/||T2|| : 4.8707
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 | 16 | | 0.972807 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.050728 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.101834 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.108233 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.042018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040223
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.851
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1461089395 3.9758264897
2 0.8552464637 23.2724401168
3 0.9899635560 26.9382786759
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.115582195961679
@@ 7 2 -198.406444671822527
@@ 7 3 -198.271727579491568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4668 %
Double Excitation Contribution : 8.5332 %
||T1||/||T2|| : 3.2740
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 | 18 | | 0.952383 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.241375 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.060587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191277
Printed all double excitations greater than 0.058423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2364 %
Double Excitation Contribution : 8.7636 %
||T1||/||T2|| : 3.2266
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 | 42 | | 0.948470 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.207205 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.062033 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.096975 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.064753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.191035
Printed all double excitations greater than 0.059207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9358 %
Double Excitation Contribution : 9.0642 %
||T1||/||T2|| : 3.1674
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 | 19 | | 0.942263 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.074496 |
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | -0.075970 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.210119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.190721
Printed all double excitations greater than 0.060214
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1192082204 3.2438206860
2 0.8360820940 22.7509510896
3 0.9737836446 26.4980008897
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.142482915090739
@@ 7 2 -198.425609041529356
@@ 7 3 -198.287907490912147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0208 %
Double Excitation Contribution (+/-): 0.3081 % / 1.6711 %
||T1||/||T2|| : 7.0375
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 | 18 | | 0.984334 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.100197 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.030545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198011
Printed all double excitations greater than 0.028137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7718 %
Double Excitation Contribution (+/-): 1.2804 % / 1.9478 %
||T1||/||T2|| : 5.4752
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 | 42 | | 0.975727 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.098892 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.037327 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.091190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196745
Printed all double excitations greater than 0.035934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9553 %
Double Excitation Contribution (+/-): 1.5693 % / 2.4754 %
||T1||/||T2|| : 4.8707
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 | 19 | | 0.972807 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.050728 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.101834 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.108233 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.042018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040223
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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. 31
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9667159178 26.3056782615
2 0.9678194637 26.3357072737
3 1.1710975650 31.8671857893
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.294975217665638
@@ 8 2 -198.293871671740447
@@ 8 3 -198.090593570451887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.3057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3245 %
Double Excitation Contribution : 7.6755 %
||T1||/||T2|| : 3.4682
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 | 31 | | 0.678695 |
| 3 6 | 1 1 | 24 | | -0.678995 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.144472 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.144405 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.065607 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.065577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.192171
Printed all double excitations greater than 0.055409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0882 %
Double Excitation Contribution : 7.9118 %
||T1||/||T2|| : 3.4116
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 | 31 | | 0.677993 |
| 3 6 | 1 1 | 24 | | 0.677731 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.145251 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.145304 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.067053 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.067080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.191925
Printed all double excitations greater than 0.056256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7280 %
Double Excitation Contribution : 8.2720 %
||T1||/||T2|| : 3.3300
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 | 14 | | 0.674331 |
| 7 2 | 1 1 | 7 | | -0.671641 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.063474 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.063722 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.152210 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.152824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.191550
Printed all double excitations greater than 0.057522
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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. 31
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9476027952 25.7855837377
2 0.9671846085 26.3184319831
3 1.1526439905 31.3650384839
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.314088340312907
@@ 8 2 -198.294506527009162
@@ 8 3 -198.109047144940490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0709 %
Double Excitation Contribution (+/-): 1.2006 % / 1.7285 %
||T1||/||T2|| : 5.7567
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 | 31 | | 0.694304 |
| 3 6 | 1 1 | 24 | | 0.694317 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.069768 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.069766 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.064141 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.064140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5849 %
Double Excitation Contribution (+/-): 1.4018 % / 2.0133 %
||T1||/||T2|| : 5.3181
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 | 31 | | 0.694357 |
| 3 6 | 1 1 | 24 | | -0.694320 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.073898 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.073901 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.068079 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.068082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.036960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0173 %
Double Excitation Contribution (+/-): 1.6538 % / 2.3290 %
||T1||/||T2|| : 4.9100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | 0.692010 |
| 7 2 | 1 1 | 7 | | 0.692033 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.073062 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.080125 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.073058 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.080120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195977
Printed all double excitations greater than 0.039913
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.2616911354801630
Iter. 1: Coupled cluster CCSD energy : -199.2298593351339946
Iter. 2: Coupled cluster CCSD energy : -199.2411775427647740
Iter. 3: Coupled cluster CCSD energy : -199.2502591340804088
Iter. 4: Coupled cluster CCSD energy : -199.2511992347868386
Iter. 5: Coupled cluster CCSD energy : -199.2514026329874355
Iter. 6: Coupled cluster CCSD energy : -199.2514216346537808
Iter. 7: Coupled cluster CCSD energy : -199.2514162883128392
Iter. 8: Coupled cluster CCSD energy : -199.2513924562923648
Iter. 9: Coupled cluster CCSD energy : -199.2513897341530082
Iter. 10: Coupled cluster CCSD energy : -199.2513890384848594
Iter. 11: Coupled cluster CCSD energy : -199.2513885015708865
Iter. 12: Coupled cluster CCSD energy : -199.2513885849143946
Iter. 13: Coupled cluster CCSD energy : -199.2513885524009538
Iter. 14: Coupled cluster CCSD energy : -199.2513885356523815
Iter. 15: Coupled cluster CCSD energy : -199.2513885659136008
Iter. 16: Coupled cluster CCSD energy : -199.2513885801559752
Iter. 17: Coupled cluster CCSD energy : -199.2513885786852370
CCSD energy converged to within 0.10D-07 is -199.251388578685
Final 2-norm of the CC vector function: 1.87902753D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6883214469
Total RSTAR energy: -199.2616911355
Total CCSD energy: -199.2513885787
+--------------------------------------------+
! 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: 12175
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 0.2872074041 7.8153110218
2 0.6559434068 17.8491280613
3 0.8255983666 22.4656743562
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.964181174553346
@@ 1 2 -198.595445171927850
@@ 1 3 -198.425790212101333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1189 %
Double Excitation Contribution : 99.8811 %
||T1||/||T2|| : 0.0345
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 | 27 | | 0.012919 |
| 3 3 | 1 1 | 34 | | 0.012919 |
| 5 5 | 1 1 | 41 | | 0.017617 |
| 6 6 | 1 1 | 55 | | -0.014740 |
| 7 7 | 1 1 | 62 | | -0.014740 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.551047 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.551047 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.423177 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.423177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.006896
Printed all double excitations greater than 0.199881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2575 %
Double Excitation Contribution : 83.7425 %
||T1||/||T2|| : 0.4406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.167304 |
| 1 1 | 3 2 | 16 | | -0.102093 |
| 5 5 | 1 1 | 41 | | -0.341758 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.848912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.080641
Printed all double excitations greater than 0.183022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6716 %
Double Excitation Contribution : 95.3284 %
||T1||/||T2|| : 0.2214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.068391 |
| 1 1 | 2 2 | 15 | | -0.068382 |
| 2 2 | 1 1 | 27 | | -0.052118 |
| 3 3 | 1 1 | 34 | | -0.052118 |
| 5 5 | 1 1 | 41 | | 0.173276 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.362443 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.362443 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.302566 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.470721 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.470721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9177
Printed all single excitations greater than 0.043228
Printed all double excitations greater than 0.195273
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
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 0.8208765942 22.3371883940
2 0.9692317549 26.3741376712
3 1.0138653146 27.5886786138
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.430511984475402
@@ 1 2 -198.282156823779246
@@ 1 3 -198.237523264046729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2566 %
Double Excitation Contribution (+/-): 0.1654 % / 2.5780 %
||T1||/||T2|| : 5.9540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.966009 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.113958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.033127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3991 %
Double Excitation Contribution (+/-): 0.3504 % / 1.2505 %
||T1||/||T2|| : 7.8399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.227684 |
| 2 2 | 1 1 | 27 | | 0.591264 |
| 3 3 | 1 1 | 34 | | 0.591264 |
| 6 6 | 1 1 | 55 | | 0.320610 |
| 7 7 | 1 1 | 62 | | 0.320610 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.026772 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.038443 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.026772 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.038443 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.047241 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.047241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0588 %
Double Excitation Contribution (+/-): 0.2352 % / 1.7061 %
||T1||/||T2|| : 7.1073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.959588 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.086289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198049
Printed all double excitations greater than 0.027866
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.0769531496 2.0940017206
2 0.6597502680 17.9527180240
3 0.9478767184 25.7930375681
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.174435429061390
@@ 2 2 -198.591638310728371
@@ 2 3 -198.303511860285425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1093 %
Double Excitation Contribution : 12.8907 %
||T1||/||T2|| : 2.5995
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 | 38 | | 0.928887 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.326344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.186665
Printed all double excitations greater than 0.071807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1041 %
Double Excitation Contribution : 87.8959 %
||T1||/||T2|| : 0.3711
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 | 16 | | -0.110439 |
| 5 6 | 1 1 | 38 | | 0.315800 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.899020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.069582
Printed all double excitations greater than 0.187506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0573 %
Double Excitation Contribution : 5.9427 %
||T1||/||T2|| : 3.9784
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 | 15 | | 0.810051 |
| 5 6 | 2 1 | 39 | | 0.530810 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.061802 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.121438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.193966
Printed all double excitations greater than 0.048755
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.0461887257 1.2568591622
2 0.5899082196 16.0522192126
3 0.9004003431 24.5011396795
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.205199852947800
@@ 2 2 -198.661480359070310
@@ 2 3 -198.350988235561630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3485 %
Double Excitation Contribution (+/-): 0.1514 % / 2.5001 %
||T1||/||T2|| : 6.0592
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 | 38 | | 0.980063 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.135966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.032567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3420 %
Double Excitation Contribution (+/-): 2.3098 % / 72.3482 %
||T1||/||T2|| : 0.5826
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 | 16 | | -0.201303 |
| 5 6 | 1 1 | 38 | | 0.432551 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.818854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.100682
Printed all double excitations greater than 0.172810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9289 %
Double Excitation Contribution (+/-): 0.2796 % / 1.7915 %
||T1||/||T2|| : 6.8763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.789103 |
| 5 6 | 2 1 | 39 | | 0.588042 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.029732 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.062750 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.043766 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.053373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028782
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.0769531496 2.0940017206
2 0.6597502680 17.9527180240
3 0.9478767184 25.7930375681
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.174435429061390
@@ 3 2 -198.591638310728371
@@ 3 3 -198.303511860285425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1093 %
Double Excitation Contribution : 12.8907 %
||T1||/||T2|| : 2.5995
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 | 41 | | 0.928887 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.326344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.186665
Printed all double excitations greater than 0.071807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1041 %
Double Excitation Contribution : 87.8959 %
||T1||/||T2|| : 0.3711
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 | 19 | | -0.110439 |
| 5 7 | 1 1 | 41 | | 0.315800 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.899020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.069582
Printed all double excitations greater than 0.187506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0573 %
Double Excitation Contribution : 5.9427 %
||T1||/||T2|| : 3.9784
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 | 18 | | 0.810051 |
| 5 7 | 2 1 | 42 | | 0.530810 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.061802 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.121438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.193966
Printed all double excitations greater than 0.048755
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.0461887257 1.2568591622
2 0.5899082196 16.0522192126
3 0.9004003431 24.5011396795
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.205199852947800
@@ 3 2 -198.661480359070310
@@ 3 3 -198.350988235561630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3485 %
Double Excitation Contribution (+/-): 0.1514 % / 2.5001 %
||T1||/||T2|| : 6.0592
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 | 41 | | 0.980063 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.135966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.032567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3420 %
Double Excitation Contribution (+/-): 2.3098 % / 72.3482 %
||T1||/||T2|| : 0.5826
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 | 19 | | -0.201303 |
| 5 7 | 1 1 | 41 | | 0.432551 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.818854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.100682
Printed all double excitations greater than 0.172810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9289 %
Double Excitation Contribution (+/-): 0.2796 % / 1.7915 %
||T1||/||T2|| : 6.8763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.789103 |
| 5 7 | 2 1 | 42 | | 0.588042 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.029732 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.062750 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.043766 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.053373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028782
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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 0.2844349985 7.7398700273
2 0.7742464282 21.0683170303
3 1.0514864371 28.6124014322
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.966953580171776
@@ 4 2 -198.477142150508399
@@ 4 3 -198.199902141558653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0430 %
Double Excitation Contribution : 99.9570 %
||T1||/||T2|| : 0.0207
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 | 14 | | -0.009083 |
| 3 2 | 1 1 | 7 | | -0.009083 |
| 6 7 | 1 1 | 31 | | 0.010341 |
| 7 6 | 1 1 | 24 | | 0.010341 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.794428 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.592442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.004147
Printed all double excitations greater than 0.199957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3062 %
Double Excitation Contribution : 99.6938 %
||T1||/||T2|| : 0.0554
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 | 14 | | -0.031950 |
| 3 2 | 1 1 | 7 | | -0.031950 |
| 6 7 | 1 1 | 31 | | -0.021279 |
| 7 6 | 1 1 | 24 | | -0.021279 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.568925 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.771543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.011067
Printed all double excitations greater than 0.199694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6116 %
Double Excitation Contribution : 6.3884 %
||T1||/||T2|| : 3.8280
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 | 14 | | 0.651884 |
| 3 2 | 1 1 | 7 | | -0.651882 |
| 6 7 | 1 1 | 31 | | 0.205675 |
| 7 6 | 1 1 | 24 | | -0.205674 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | 416 | -0.066634 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | 2168 | 0.066634 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.124323 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.124323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.193506
Printed all double excitations greater than 0.050551
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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 0.2803734830 7.6293505682
2 0.6911404124 18.8068873059
3 1.0187016538 27.7202820964
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.971015095685715
@@ 4 2 -198.560248166247845
@@ 4 3 -198.232686924904385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1654 %
Double Excitation Contribution (+/-): 0.0635 % / 99.7711 %
||T1||/||T2|| : 0.0407
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 | 14 | | -0.016651 |
| 3 2 | 1 1 | 7 | | 0.016651 |
| 6 7 | 1 1 | 31 | | 0.021105 |
| 7 6 | 1 1 | 24 | | -0.021105 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.812616 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.565162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.008134
Printed all double excitations greater than 0.199835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8512 %
Double Excitation Contribution (+/-): 0.0936 % / 99.0552 %
||T1||/||T2|| : 0.0927
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 | 14 | | -0.053550 |
| 3 2 | 1 1 | 7 | | 0.053550 |
| 6 7 | 1 1 | 31 | | -0.034301 |
| 7 6 | 1 1 | 24 | | 0.034301 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.539870 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.788858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.018453
Printed all double excitations greater than 0.199147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1513 %
Double Excitation Contribution (+/-): 0.2735 % / 1.5752 %
||T1||/||T2|| : 7.2865
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 | 14 | | 0.643360 |
| 3 2 | 1 1 | 7 | | 0.643360 |
| 6 7 | 1 1 | 31 | | 0.274854 |
| 7 6 | 1 1 | 24 | | 0.274854 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.027279 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.039959 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.027280 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.039959 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.057837 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.057837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.198143
Printed all double excitations greater than 0.027193
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
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 0.4715129859 12.8305210204
2 0.7632510444 20.7691174182
3 0.7999707565 21.7683116118
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.779875592743849
@@ 5 2 -198.488137534269782
@@ 5 3 -198.451417822188006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1364 %
Double Excitation Contribution : 6.8636 %
||T1||/||T2|| : 3.6837
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 | | 0.914783 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.090503 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | 968 | 0.053963 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.105970 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.106257 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.106257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.193014
Printed all double excitations greater than 0.052397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3483 %
Double Excitation Contribution : 99.6517 %
||T1||/||T2|| : 0.0591
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 | 56 | | 0.035641 |
| 3 7 | 1 1 | 63 | | -0.035641 |
| 6 2 | 1 1 | 29 | | 0.020336 |
| 7 3 | 1 1 | 36 | | -0.020336 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.677291 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.677291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.011803
Printed all double excitations greater than 0.199651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9494 %
Double Excitation Contribution : 92.0506 %
||T1||/||T2|| : 0.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.259382 |
| 5 1 | 1 2 | 15 | | 0.100723 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.636340 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.636340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.056389
Printed all double excitations greater than 0.191886
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
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 0.0827051457 2.2505214962
2 0.2953837710 8.0378012809
3 0.9127560961 24.8373568199
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.168683432968294
@@ 5 2 -198.956004807729755
@@ 5 3 -198.338632482622671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5218 %
Double Excitation Contribution (+/-): 0.1019 % / 0.3763 %
||T1||/||T2|| : 14.4267
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 | | 0.989529 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003455 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008827 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008088 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012297 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006179 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003287 |
| 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004783 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008126 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003363 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003589 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011501 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.010080 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.008016 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003641 |
| 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003181 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005147 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005147 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007090 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004498 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003412 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003412 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010832 |
| 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.002939 |
| 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.002939 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011740 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004185 |
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003211 |
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003211 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003155 |
| 5 1 1 1 | 2 13 2 2 | 16 26 | (-) 1741 | 0.002858 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008126 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004080 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003431 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003340 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.002916 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004012 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004144 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005174 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003124 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003685 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003202 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.002916 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004012 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003582 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004144 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005174 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003124 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003685 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003202 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004118 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007340 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004409 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004118 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007340 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006087 |
| 1 2 5 2 | 12 4 1 1 | 54 30 | (-) 2055 | -0.002843 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004708 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006363 |
| 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003084 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003378 |
| 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.002964 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006087 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004708 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006363 |
| 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003084 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003378 |
| 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.002964 |
| 1 3 5 3 | 5 4 1 1 | 47 37 | (-) 2531 | -0.002843 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005310 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003461 |
| 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003160 |
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.002840 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.002777 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003390 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003176 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005850 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007880 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003864 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005045 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003167 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003985 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003584 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.002767 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004508 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007270 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005850 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007880 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003864 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005045 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003167 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003985 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003584 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003176 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.002767 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004508 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007270 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003240 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003240 |
| 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002952 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007262 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003219 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003193 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003193 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004356 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003875 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008017 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003280 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.003962 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003440 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003662 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.004567 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003082 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003796 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003422 |
| 6 5 1 6 | 2 5 2 1 | 9 42 | (-) 6915 | 0.002771 |
| 2 5 5 6 | 7 3 1 1 | 38 40 | (-) 6836 | -0.002784 |
| 6 8 1 7 | 2 1 2 1 | 9 52 | (-) 7455 | -0.002771 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003240 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003240 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003193 |
| 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002952 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007262 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003219 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003193 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004356 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003875 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008017 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003280 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.003962 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003440 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003662 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.004567 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003082 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003796 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003422 |
| 7 8 1 6 | 2 2 2 1 | 9 39 | (-) 9669 | -0.002771 |
| 7 5 1 7 | 2 5 2 1 | 9 45 | (-) 9993 | -0.002771 |
| 4 5 6 7 | 3 3 1 1 | 41 43 | (-) 9917 | -0.002784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.002766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2820 %
Double Excitation Contribution (+/-): 0.0616 % / 99.6564 %
||T1||/||T2|| : 0.0532
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 | 56 | | 0.023738 |
| 3 7 | 1 1 | 63 | | 0.023738 |
| 5 1 | 1 1 | 1 | | 0.012475 |
| 5 1 | 1 2 | 15 | | 0.027756 |
| 6 2 | 1 1 | 29 | | -0.016420 |
| 7 3 | 1 1 | 36 | | -0.016420 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.700106 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.700106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.010621
Printed all double excitations greater than 0.199718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0457 %
Double Excitation Contribution (+/-): 0.2157 % / 2.7385 %
||T1||/||T2|| : 5.7314
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 | 56 | | -0.367873 |
| 3 7 | 1 1 | 63 | | -0.367873 |
| 5 1 | 1 1 | 1 | | -0.795780 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | -0.117526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197024
Printed all double excitations greater than 0.034376
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.1219550680 3.3185662115
2 0.6131189664 16.6838157606
3 0.8924048311 24.2835707309
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.129433510693701
@@ 6 2 -198.638269612304924
@@ 6 3 -198.358983747546603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2061 %
Double Excitation Contribution : 18.7939 %
||T1||/||T2|| : 2.0787
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 | 15 | | 0.897093 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.405424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.180229
Printed all double excitations greater than 0.086704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4784 %
Double Excitation Contribution : 81.5216 %
||T1||/||T2|| : 0.4761
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 | 40 | | -0.114744 |
| 5 2 | 1 1 | 15 | | 0.403714 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.863798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.085973
Printed all double excitations greater than 0.180579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3879 %
Double Excitation Contribution : 6.6121 %
||T1||/||T2|| : 3.7582
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 | 39 | | 0.948718 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.152832 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.054403 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.062078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193275
Printed all double excitations greater than 0.051428
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.1072722058 2.9190252058
2 0.5332495631 14.5104587413
3 0.8633467237 23.4928594063
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.144116372931023
@@ 6 2 -198.718139015585848
@@ 6 3 -198.388041854937086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1261 %
Double Excitation Contribution (+/-): 0.1236 % / 3.7503 %
||T1||/||T2|| : 4.9813
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 | 15 | | 0.974374 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.176751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196088
Printed all double excitations greater than 0.039365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6364 %
Double Excitation Contribution (+/-): 1.6439 % / 61.7197 %
||T1||/||T2|| : 0.7604
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 | 40 | | -0.204577 |
| 5 2 | 1 1 | 15 | | 0.548218 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.753211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.121056
Printed all double excitations greater than 0.159202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9707 %
Double Excitation Contribution (+/-): 0.4078 % / 1.6215 %
||T1||/||T2|| : 6.9483
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 | 39 | | 0.947729 |
| 5 2 | 2 1 | 16 | | 0.265688 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.072180 |
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.030470 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.044858 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.042807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197960
Printed all double excitations greater than 0.028491
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.1219550680 3.3185662115
2 0.6131189664 16.6838157606
3 0.8924048311 24.2835707309
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.129433510693701
@@ 7 2 -198.638269612304924
@@ 7 3 -198.358983747546603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2061 %
Double Excitation Contribution : 18.7939 %
||T1||/||T2|| : 2.0787
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 | 18 | | 0.897093 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.405424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.180229
Printed all double excitations greater than 0.086704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4784 %
Double Excitation Contribution : 81.5216 %
||T1||/||T2|| : 0.4761
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 | 43 | | -0.114744 |
| 5 3 | 1 1 | 18 | | 0.403714 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.863798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.085973
Printed all double excitations greater than 0.180579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3879 %
Double Excitation Contribution : 6.6121 %
||T1||/||T2|| : 3.7582
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 | 42 | | 0.948718 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.152832 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.054403 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.062078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193275
Printed all double excitations greater than 0.051428
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.1072722058 2.9190252058
2 0.5332495631 14.5104587413
3 0.8633467237 23.4928594063
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.144116372931023
@@ 7 2 -198.718139015585848
@@ 7 3 -198.388041854937086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1261 %
Double Excitation Contribution (+/-): 0.1236 % / 3.7503 %
||T1||/||T2|| : 4.9813
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 | 18 | | 0.974374 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.176751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196088
Printed all double excitations greater than 0.039365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6364 %
Double Excitation Contribution (+/-): 1.6439 % / 61.7197 %
||T1||/||T2|| : 0.7604
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 | 43 | | -0.204577 |
| 5 3 | 1 1 | 18 | | 0.548218 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.753211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.121056
Printed all double excitations greater than 0.159202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9707 %
Double Excitation Contribution (+/-): 0.4078 % / 1.6215 %
||T1||/||T2|| : 6.9483
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 | 42 | | 0.947729 |
| 5 3 | 2 1 | 19 | | 0.265688 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.072180 |
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.030470 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.044858 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.042807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197960
Printed all double excitations greater than 0.028491
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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 0.2925906423 7.9617963835
2 0.7632510445 20.7691174195
3 0.9987892492 27.1784380047
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.958797936400458
@@ 8 2 -198.488137534223398
@@ 8 3 -198.252599329489271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0473 %
Double Excitation Contribution : 99.9527 %
||T1||/||T2|| : 0.0218
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 | 31 | | -0.011919 |
| 3 6 | 1 1 | 24 | | 0.011919 |
| 6 3 | 1 1 | 14 | | 0.008279 |
| 7 2 | 1 1 | 7 | | -0.008279 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701167 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.004350
Printed all double excitations greater than 0.199953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3483 %
Double Excitation Contribution : 99.6517 %
||T1||/||T2|| : 0.0591
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 | 31 | | -0.035641 |
| 3 6 | 1 1 | 24 | | -0.035641 |
| 6 3 | 1 1 | 14 | | -0.020336 |
| 7 2 | 1 1 | 7 | | -0.020336 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.677291 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.677291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.011803
Printed all double excitations greater than 0.199651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4581 %
Double Excitation Contribution : 5.5419 %
||T1||/||T2|| : 4.1285
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 | 31 | | 0.676949 |
| 3 6 | 1 1 | 24 | | -0.676951 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.112736 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.112737 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | -0.047481 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | 0.047483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194379
Printed all double excitations greater than 0.047082
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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 0.2942435326 8.0067738158
2 0.6774637406 18.4347261338
3 0.9722355396 26.4558748100
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.957145046125788
@@ 8 2 -198.573924838083343
@@ 8 3 -198.279153039108678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1874 %
Double Excitation Contribution (+/-): 0.0618 % / 99.7508 %
||T1||/||T2|| : 0.0433
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 | 31 | | -0.023678 |
| 3 6 | 1 1 | 24 | | -0.023678 |
| 6 3 | 1 1 | 14 | | 0.016410 |
| 7 2 | 1 1 | 7 | | 0.016410 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700479 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.008658
Printed all double excitations greater than 0.199812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8841 %
Double Excitation Contribution (+/-): 0.0957 % / 99.0202 %
||T1||/||T2|| : 0.0944
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 | 31 | | -0.055043 |
| 3 6 | 1 1 | 24 | | 0.055043 |
| 6 3 | 1 1 | 14 | | -0.034348 |
| 7 2 | 1 1 | 7 | | 0.034348 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.675203 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.675203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.018805
Printed all double excitations greater than 0.199114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3011 %
Double Excitation Contribution (+/-): 0.3448 % / 1.3541 %
||T1||/||T2|| : 7.6067
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 | 31 | | 0.680648 |
| 3 6 | 1 1 | 24 | | 0.680648 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.055159 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.055159 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.031981 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (-) 3317 | 0.027401 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.031981 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (-) 6395 | 0.027401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026068
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.2513885786852370
Iter. 1: Coupled cluster CC3 energy : -199.2781890660783120
Iter. 2: Coupled cluster CC3 energy : -199.2752245371190156
Iter. 3: Coupled cluster CC3 energy : -199.2787707554078338
Iter. 4: Coupled cluster CC3 energy : -199.2791340524454142
Iter. 5: Coupled cluster CC3 energy : -199.2790623137736361
Iter. 6: Coupled cluster CC3 energy : -199.2791169326887086
Iter. 7: Coupled cluster CC3 energy : -199.2790948416273977
Iter. 8: Coupled cluster CC3 energy : -199.2790957111672014
Iter. 9: Coupled cluster CC3 energy : -199.2790975226483567
Iter. 10: Coupled cluster CC3 energy : -199.2790964308780133
Iter. 11: Coupled cluster CC3 energy : -199.2790974389859286
Iter. 12: Coupled cluster CC3 energy : -199.2790975145965717
Iter. 13: Coupled cluster CC3 energy : -199.2790976844445083
Iter. 14: Coupled cluster CC3 energy : -199.2790973573759459
Iter. 15: Coupled cluster CC3 energy : -199.2790974545231677
Iter. 16: Coupled cluster CC3 energy : -199.2790975205045356
Iter. 17: Coupled cluster CC3 energy : -199.2790975465954944
Iter. 18: Coupled cluster CC3 energy : -199.2790975460147820
CC3 energy converged to within 0.10D-07 is -199.279097546015
Final 2-norm of the CC vector function: 4.76401446D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6883214469
Total RSTAR energy: -199.2513885787
Total CC3 energy: -199.2790975460
+--------------------------------------------+
! 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: 12175
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= 0.825598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1470521964 4.0014938155
2 0.5246327803 14.2759841534
3 0.6389716653 17.3873034845
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.132045349600958
@@ 1 2 -198.754464765734127
@@ 1 3 -198.640125880689197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0737 %
Double Excitation Contribution : 99.9263 %
||T1||/||T2|| : 0.0272
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 | 27 | | 0.009377 |
| 3 3 | 1 1 | 34 | | 0.009377 |
| 5 5 | 1 1 | 41 | | 0.014080 |
| 6 6 | 1 1 | 55 | | -0.011403 |
| 7 7 | 1 1 | 62 | | -0.011403 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.560342 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.560342 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.410695 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.410695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.005429
Printed all double excitations greater than 0.199926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7748 %
Double Excitation Contribution : 92.2252 %
||T1||/||T2|| : 0.2903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.115410 |
| 1 1 | 3 2 | 16 | | -0.075499 |
| 5 5 | 1 1 | 41 | | -0.232857 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.216532 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.216532 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.738317 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.326681 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.326681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.055767
Printed all double excitations greater than 0.192068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5391 %
Double Excitation Contribution : 97.4609 %
||T1||/||T2|| : 0.1614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.045106 |
| 1 1 | 2 2 | 15 | | -0.107004 |
| 1 1 | 3 2 | 16 | | -0.062749 |
| 5 5 | 1 1 | 41 | | -0.078923 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.305690 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.305689 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.620838 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.392500 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.392500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.031869
Printed all double excitations greater than 0.197445
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= 0.638972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152340 4.145393
2 0.532765 14.497260
3 0.648108 17.635925
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= 0.648108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152093 4.138653
2 0.532398 14.487296
3 0.647682 17.624315
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= 0.647682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152104 4.138964
2 0.532414 14.487715
3 0.647700 17.624810
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.631397692670475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0751 %
Double Excitation Contribution : 99.9249 %
||T1||/||T2|| : 0.0274
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 | 27 | | 0.009560 |
| 3 3 | 1 1 | 34 | | 0.009560 |
| 5 5 | 1 1 | 41 | | 0.014085 |
| 6 6 | 1 1 | 55 | | -0.011555 |
| 7 7 | 1 1 | 62 | | -0.011555 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.559326 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.559325 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.411951 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.411951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.005480
Printed all double excitations greater than 0.199925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1789 %
Double Excitation Contribution : 91.8211 %
||T1||/||T2|| : 0.2985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.119730 |
| 1 1 | 3 2 | 16 | | -0.077784 |
| 5 5 | 1 1 | 41 | | -0.238217 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.205413 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.205406 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.755371 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.310465 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.310470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.057197
Printed all double excitations greater than 0.191647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2911 %
Double Excitation Contribution : 97.7089 %
||T1||/||T2|| : 0.1531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.044444 |
| 1 1 | 2 2 | 15 | | -0.103648 |
| 1 1 | 3 2 | 16 | | -0.060204 |
| 5 5 | 1 1 | 41 | | -0.069404 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.314650 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.314593 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.595818 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.404258 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.404293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.030273
Printed all double excitations greater than 0.197696
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= 0.532414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150443 4.093758
2 0.155165 4.222266
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= 0.155165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159754 4.347140
2 0.164212 4.468439
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= 0.164212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159547 4.341504
2 0.164011 4.462970
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= 0.164011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159552 4.341628
2 0.164016 4.463091
Converged root to diff. -0.000004 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.115081975696143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0553 %
Double Excitation Contribution : 99.9447 %
||T1||/||T2|| : 0.0235
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 | 27 | | 0.009628 |
| 3 3 | 1 1 | 34 | | -0.009628 |
| 6 6 | 1 1 | 55 | | -0.011705 |
| 7 7 | 1 1 | 62 | | 0.011705 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.569875 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.569876 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.397511 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.397511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.004702
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0785 %
Double Excitation Contribution : 99.9215 %
||T1||/||T2|| : 0.0280
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 | 27 | | 0.009957 |
| 3 3 | 1 1 | 34 | | 0.009957 |
| 5 5 | 1 1 | 41 | | 0.014166 |
| 6 6 | 1 1 | 55 | | -0.011900 |
| 7 7 | 1 1 | 62 | | -0.011900 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.557315 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.557316 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.414399 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.414399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.005603
Printed all double excitations greater than 0.199922
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159654 4.344396
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159651 4.344333
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.119446234538174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0553 %
Double Excitation Contribution : 99.9447 %
||T1||/||T2|| : 0.0235
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 | 27 | | 0.009633 |
| 3 3 | 1 1 | 34 | | -0.009633 |
| 6 6 | 1 1 | 55 | | -0.011712 |
| 7 7 | 1 1 | 62 | | 0.011712 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.569871 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.569872 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.397515 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.397516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.004705
Printed all double excitations greater than 0.199945
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
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= 1.013865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8167549877 22.2250337752
2 0.9646165957 26.2485528017
3 0.9869386008 26.8559654574
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.462342558333745
@@ 1 2 -198.314480950285315
@@ 1 3 -198.292158945235997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9675 %
Double Excitation Contribution (+/-): 0.2065 % / 3.8260 %
||T1||/||T2|| : 4.8784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.960815 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.147024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195926
Printed all double excitations greater than 0.040162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7817 %
Double Excitation Contribution (+/-): 0.4818 % / 2.7365 %
||T1||/||T2|| : 5.4838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.226410 |
| 2 2 | 1 1 | 27 | | 0.588885 |
| 3 3 | 1 1 | 34 | | 0.588885 |
| 6 6 | 1 1 | 55 | | 0.314772 |
| 7 7 | 1 1 | 62 | | 0.314772 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.074189 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.074189 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.058929 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.058929 |
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.038181 |
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.038181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196755
Printed all double excitations greater than 0.035879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4863 %
Double Excitation Contribution (+/-): 31.3113 % / 61.2024 %
||T1||/||T2|| : 0.2845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.261092 |
| 5 5 | 1 1 | 41 | | 0.067722 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.389220 |
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.345141 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.389221 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.345142 |
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.385423 |
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.385425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.054722
Printed all double excitations greater than 0.192368
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= 0.986939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.816895 22.228842
2 0.964672 26.250069
3 0.987845 26.880633
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= 0.987845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.816894 22.228808
2 0.964674 26.250102
3 0.987816 26.879849
Converged root to diff. 0.000029 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.291281222801899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9780 %
Double Excitation Contribution (+/-): 0.2060 % / 3.8160 %
||T1||/||T2|| : 4.8850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.960836 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.146825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8028 %
Double Excitation Contribution (+/-): 0.4802 % / 2.7170 %
||T1||/||T2|| : 5.5025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.225860 |
| 2 2 | 1 1 | 27 | | 0.589019 |
| 3 3 | 1 1 | 34 | | 0.589019 |
| 6 6 | 1 1 | 55 | | 0.314867 |
| 7 7 | 1 1 | 62 | | 0.314867 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.073856 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.073856 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.058776 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.058776 |
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.038059 |
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.038059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8573 %
Double Excitation Contribution (+/-): 31.0967 % / 61.0461 %
||T1||/||T2|| : 0.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.268312 |
| 5 5 | 1 1 | 41 | | 0.066103 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.387854 |
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.344499 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.387855 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.344500 |
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.385226 |
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.385227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.056062
Printed all double excitations greater than 0.191982
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= 0.964674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.817006 22.231868
2 0.964720 26.251363
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.314377680466180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9860 %
Double Excitation Contribution (+/-): 0.2057 % / 3.8083 %
||T1||/||T2|| : 4.8901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.960859 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.146666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195945
Printed all double excitations greater than 0.040070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8227 %
Double Excitation Contribution (+/-): 0.4778 % / 2.6995 %
||T1||/||T2|| : 5.5202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.225494 |
| 2 2 | 1 1 | 27 | | 0.589131 |
| 3 3 | 1 1 | 34 | | 0.589131 |
| 6 6 | 1 1 | 55 | | 0.314927 |
| 7 7 | 1 1 | 62 | | 0.314927 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.073531 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.073531 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.058677 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.058677 |
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.037925 |
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.037925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035650
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.817006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.817732 22.251631
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.817732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.817732 22.251608
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 -198.461365977502140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0409 %
Double Excitation Contribution (+/-): 0.2032 % / 3.7559 %
||T1||/||T2|| : 4.9253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.960975 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.145546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.196001
Printed all double excitations greater than 0.039795
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 0.947877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0660867899 1.7983130317
2 0.5228569120 14.2276603198
3 0.9405047349 25.5924356921
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.213010756095713
@@ 2 2 -198.756240633995503
@@ 2 3 -198.338592811136039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5576 %
Double Excitation Contribution : 20.4424 %
||T1||/||T2|| : 1.9728
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 | 38 | | 0.887715 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.424042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.178390
Printed all double excitations greater than 0.090426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4769 %
Double Excitation Contribution : 83.5231 %
||T1||/||T2|| : 0.4442
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 | 16 | | -0.088580 |
| 5 6 | 1 1 | 38 | | 0.389242 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.880860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.081184
Printed all double excitations greater than 0.182782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8937 %
Double Excitation Contribution : 18.1063 %
||T1||/||T2|| : 2.1267
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 | 15 | | 0.822429 |
| 5 6 | 2 1 | 39 | | 0.372192 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.208544 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.131102 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.171794 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.211876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.180990
Printed all double excitations greater than 0.085103
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= 0.940505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066132 1.799548
2 0.523141 14.235396
3 0.940533 25.593215
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.338564180806600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5746 %
Double Excitation Contribution : 20.4254 %
||T1||/||T2|| : 1.9738
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 | 38 | | 0.887810 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.423847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.178409
Printed all double excitations greater than 0.090389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4708 %
Double Excitation Contribution : 83.5292 %
||T1||/||T2|| : 0.4441
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 | 16 | | -0.088630 |
| 5 6 | 1 1 | 38 | | 0.389143 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.880865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.081168
Printed all double excitations greater than 0.182789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9783 %
Double Excitation Contribution : 18.0217 %
||T1||/||T2|| : 2.1328
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 | 15 | | 0.822843 |
| 5 6 | 2 1 | 39 | | 0.372424 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.207501 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.130961 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.171019 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.211691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.181084
Printed all double excitations greater than 0.084904
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= 0.523141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068486 1.863587
2 0.537148 14.616528
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= 0.537148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068412 1.861587
2 0.536734 14.605265
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= 0.536734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068414 1.861644
2 0.536746 14.605607
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.742351341864264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3706 %
Double Excitation Contribution : 19.6294 %
||T1||/||T2|| : 2.0235
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 | 38 | | 0.892269 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.414660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.179299
Printed all double excitations greater than 0.088610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1501 %
Double Excitation Contribution : 83.8499 %
||T1||/||T2|| : 0.4389
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 | 16 | | -0.090931 |
| 5 6 | 1 1 | 38 | | 0.384043 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.881310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.080374
Printed all double excitations greater than 0.183139
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070644 1.922331
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.070644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070635 1.922074
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.208462606396665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0640 %
Double Excitation Contribution : 18.9360 %
||T1||/||T2|| : 2.0690
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 | 38 | | 0.896134 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.406486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.180071
Printed all double excitations greater than 0.087031
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 0.900400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0426488954 1.1605354798
2 0.4467348861 12.1562746257
3 0.8914530440 24.2576712846
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.236448650580684
@@ 2 2 -198.832362659911922
@@ 2 3 -198.387644502046555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6949 %
Double Excitation Contribution (+/-): 0.1475 % / 4.1576 %
||T1||/||T2|| : 4.7147
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 | 38 | | 0.971798 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.184485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195648
Printed all double excitations greater than 0.041498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8089 %
Double Excitation Contribution (+/-): 2.1517 % / 66.0394 %
||T1||/||T2|| : 0.6830
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 | 16 | | -0.154156 |
| 5 6 | 1 1 | 38 | | 0.528077 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.788248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.112799
Printed all double excitations greater than 0.165156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3615 %
Double Excitation Contribution (+/-): 0.3438 % / 4.2947 %
||T1||/||T2|| : 4.5342
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 | 15 | | 0.786377 |
| 5 6 | 2 1 | 39 | | 0.569844 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.059497 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.123326 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.074216 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.071968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043074
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= 0.891453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.042688 1.161607
2 0.447094 12.166052
3 0.891478 24.258341
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.387619884054942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6998 %
Double Excitation Contribution (+/-): 0.1475 % / 4.1526 %
||T1||/||T2|| : 4.7175
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 | 38 | | 0.971824 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.184359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.041474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8026 %
Double Excitation Contribution (+/-): 2.1526 % / 66.0448 %
||T1||/||T2|| : 0.6829
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 | 16 | | -0.154285 |
| 5 6 | 1 1 | 38 | | 0.527962 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.788247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.112788
Printed all double excitations greater than 0.165163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3649 %
Double Excitation Contribution (+/-): 0.3434 % / 4.2917 %
||T1||/||T2|| : 4.5359
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 | 15 | | 0.786430 |
| 5 6 | 2 1 | 39 | | 0.569804 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.059468 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.123282 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.074193 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.071927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195310
Printed all double excitations greater than 0.043058
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= 0.447094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044477 1.210267
2 0.462544 12.586470
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= 0.462544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044421 1.208755
2 0.462073 12.573658
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= 0.462073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044422 1.208781
2 0.462087 12.574033
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.817010337819653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8991 %
Double Excitation Contribution (+/-): 0.1474 % / 3.9535 %
||T1||/||T2|| : 4.8358
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 | 38 | | 0.972863 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.179255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195856
Printed all double excitations greater than 0.040501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4752 %
Double Excitation Contribution (+/-): 2.1792 % / 66.3456 %
||T1||/||T2|| : 0.6777
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 | 16 | | -0.159528 |
| 5 6 | 1 1 | 38 | | 0.522379 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.788736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.112205
Printed all double excitations greater than 0.165559
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.044422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045876 1.248358
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.045876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045876 1.248342
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 -199.233221815939629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0425 %
Double Excitation Contribution (+/-): 0.1474 % / 3.8102 %
||T1||/||T2|| : 4.9263
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 | 38 | | 0.973610 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.175494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.196003
Printed all double excitations greater than 0.039787
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 0.947877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0660867899 1.7983130317
2 0.5228569120 14.2276603198
3 0.9405047349 25.5924356921
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.213010756095713
@@ 3 2 -198.756240633995503
@@ 3 3 -198.338592811136039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5576 %
Double Excitation Contribution : 20.4424 %
||T1||/||T2|| : 1.9728
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 | 41 | | 0.887715 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.424042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.178390
Printed all double excitations greater than 0.090426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4769 %
Double Excitation Contribution : 83.5231 %
||T1||/||T2|| : 0.4442
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 | 19 | | -0.088580 |
| 5 7 | 1 1 | 41 | | 0.389242 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.880860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.081184
Printed all double excitations greater than 0.182782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8937 %
Double Excitation Contribution : 18.1063 %
||T1||/||T2|| : 2.1267
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 | 18 | | 0.822429 |
| 5 7 | 2 1 | 42 | | 0.372192 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.208544 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.131102 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.171794 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.211876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.180990
Printed all double excitations greater than 0.085103
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= 0.940505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066132 1.799548
2 0.523141 14.235396
3 0.940533 25.593215
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.338564180806600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5746 %
Double Excitation Contribution : 20.4254 %
||T1||/||T2|| : 1.9738
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 | 41 | | 0.887810 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.423847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.178409
Printed all double excitations greater than 0.090389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4708 %
Double Excitation Contribution : 83.5292 %
||T1||/||T2|| : 0.4441
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 | 19 | | -0.088630 |
| 5 7 | 1 1 | 41 | | 0.389143 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.880865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.081168
Printed all double excitations greater than 0.182789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9783 %
Double Excitation Contribution : 18.0217 %
||T1||/||T2|| : 2.1328
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 | 18 | | 0.822843 |
| 5 7 | 2 1 | 42 | | 0.372424 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.207501 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.130961 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.171019 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.211691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.181084
Printed all double excitations greater than 0.084904
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= 0.523141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068486 1.863587
2 0.537148 14.616528
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= 0.537148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068412 1.861587
2 0.536734 14.605265
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= 0.536734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068414 1.861644
2 0.536746 14.605607
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.742351341864264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3706 %
Double Excitation Contribution : 19.6294 %
||T1||/||T2|| : 2.0235
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 | 41 | | 0.892269 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.414660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.179299
Printed all double excitations greater than 0.088610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1501 %
Double Excitation Contribution : 83.8499 %
||T1||/||T2|| : 0.4389
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 | 19 | | -0.090931 |
| 5 7 | 1 1 | 41 | | 0.384043 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.881310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.080374
Printed all double excitations greater than 0.183139
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070644 1.922331
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.070644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070635 1.922074
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.208462606396665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0640 %
Double Excitation Contribution : 18.9360 %
||T1||/||T2|| : 2.0690
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 | 41 | | 0.896134 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.406486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.180071
Printed all double excitations greater than 0.087031
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 0.900400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0426488954 1.1605354798
2 0.4467348861 12.1562746257
3 0.8914530440 24.2576712846
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.236448650580684
@@ 3 2 -198.832362659911922
@@ 3 3 -198.387644502046555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6949 %
Double Excitation Contribution (+/-): 0.1475 % / 4.1576 %
||T1||/||T2|| : 4.7147
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 | 41 | | 0.971798 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.184485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195648
Printed all double excitations greater than 0.041498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8089 %
Double Excitation Contribution (+/-): 2.1517 % / 66.0394 %
||T1||/||T2|| : 0.6830
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 | 19 | | -0.154156 |
| 5 7 | 1 1 | 41 | | 0.528077 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.788248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.112799
Printed all double excitations greater than 0.165156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3615 %
Double Excitation Contribution (+/-): 0.3438 % / 4.2947 %
||T1||/||T2|| : 4.5342
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 | 18 | | 0.786377 |
| 5 7 | 2 1 | 42 | | 0.569844 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.059497 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.123326 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.074216 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.071968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043074
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= 0.891453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.042688 1.161607
2 0.447094 12.166052
3 0.891478 24.258341
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.387619884054942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6998 %
Double Excitation Contribution (+/-): 0.1475 % / 4.1526 %
||T1||/||T2|| : 4.7175
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 | 41 | | 0.971824 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.184359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.041474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8026 %
Double Excitation Contribution (+/-): 2.1526 % / 66.0448 %
||T1||/||T2|| : 0.6829
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 | 19 | | -0.154285 |
| 5 7 | 1 1 | 41 | | 0.527962 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.788247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.112788
Printed all double excitations greater than 0.165163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3649 %
Double Excitation Contribution (+/-): 0.3434 % / 4.2917 %
||T1||/||T2|| : 4.5359
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 | 18 | | 0.786430 |
| 5 7 | 2 1 | 42 | | 0.569804 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.059468 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.123282 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.074193 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.071927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195310
Printed all double excitations greater than 0.043058
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= 0.447094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044477 1.210267
2 0.462544 12.586470
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= 0.462544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044421 1.208755
2 0.462073 12.573658
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= 0.462073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044422 1.208781
2 0.462087 12.574033
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.817010337819653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8991 %
Double Excitation Contribution (+/-): 0.1474 % / 3.9535 %
||T1||/||T2|| : 4.8358
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 | 41 | | 0.972863 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.179255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195856
Printed all double excitations greater than 0.040501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4752 %
Double Excitation Contribution (+/-): 2.1792 % / 66.3456 %
||T1||/||T2|| : 0.6777
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 | 19 | | -0.159528 |
| 5 7 | 1 1 | 41 | | 0.522379 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.788736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.112205
Printed all double excitations greater than 0.165559
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.044422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045876 1.248358
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.045876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045876 1.248342
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 -199.233221815939629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0425 %
Double Excitation Contribution (+/-): 0.1474 % / 3.8102 %
||T1||/||T2|| : 4.9263
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 | 41 | | 0.973610 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.175494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.196003
Printed all double excitations greater than 0.039787
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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= 1.051486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1346539856 3.6641213376
2 0.5051065123 13.7446473735
3 0.9953311983 27.0843396539
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.144443560415226
@@ 4 2 -198.773991033700526
@@ 4 3 -198.283766347684036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0247 %
Double Excitation Contribution : 99.9753 %
||T1||/||T2|| : 0.0157
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 | 14 | | -0.006258 |
| 3 2 | 1 1 | 7 | | -0.006258 |
| 6 7 | 1 1 | 31 | | 0.007780 |
| 6 7 | 5 1 | 35 | | -0.003263 |
| 7 6 | 1 1 | 24 | | 0.007780 |
| 7 6 | 5 1 | 28 | | -0.003263 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.823961 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.550830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.003141
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0499 %
Double Excitation Contribution : 99.9501 %
||T1||/||T2|| : 0.0223
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 | 14 | | -0.012510 |
| 3 2 | 1 1 | 7 | | -0.012510 |
| 6 7 | 1 1 | 31 | | -0.007484 |
| 7 6 | 1 1 | 24 | | -0.007484 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.544901 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.816679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.004466
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1846 %
Double Excitation Contribution : 99.8154 %
||T1||/||T2|| : 0.0430
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 | 14 | | -0.028026 |
| 3 2 | 1 1 | 7 | | 0.028026 |
| 6 7 | 1 1 | 31 | | -0.010811 |
| 7 6 | 1 1 | 24 | | 0.010811 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.475816 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.475816 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.500495 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.500496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.008594
Printed all double excitations greater than 0.199815
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= 0.995331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136576 3.716412
2 0.510527 13.892136
3 0.997219 27.135720
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= 0.997219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136512 3.714681
2 0.510349 13.887302
3 0.997157 27.134019
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.281940655466798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0249 %
Double Excitation Contribution : 99.9751 %
||T1||/||T2|| : 0.0158
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 | 14 | | -0.006301 |
| 3 2 | 1 1 | 7 | | -0.006301 |
| 6 7 | 1 1 | 31 | | 0.007828 |
| 6 7 | 5 1 | 35 | | -0.003261 |
| 7 6 | 1 1 | 24 | | 0.007828 |
| 7 6 | 5 1 | 28 | | -0.003261 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.822892 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.552379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.003157
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0519 %
Double Excitation Contribution : 99.9481 %
||T1||/||T2|| : 0.0228
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 | 14 | | -0.012786 |
| 3 2 | 1 1 | 7 | | -0.012786 |
| 6 7 | 1 1 | 31 | | -0.007693 |
| 7 6 | 1 1 | 24 | | -0.007693 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.546106 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.815324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.004558
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2006 %
Double Excitation Contribution : 99.7994 %
||T1||/||T2|| : 0.0448
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 | 14 | | -0.029243 |
| 3 2 | 1 1 | 7 | | 0.029243 |
| 6 7 | 1 1 | 31 | | -0.011272 |
| 7 6 | 1 1 | 24 | | 0.011272 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.476155 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.476155 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.500026 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.500026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.008958
Printed all double excitations greater than 0.199799
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= 0.510349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151029 4.109712
2 0.548285 14.919603
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= 0.548285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150016 4.082149
2 0.545799 14.851941
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= 0.545799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150083 4.083971
2 0.545964 14.856432
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= 0.545964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150079 4.083850
2 0.545953 14.856133
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.733144703934329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0269 %
Double Excitation Contribution : 99.9731 %
||T1||/||T2|| : 0.0164
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 | 14 | | -0.006652 |
| 3 2 | 1 1 | 7 | | -0.006652 |
| 6 7 | 1 1 | 31 | | 0.008146 |
| 7 6 | 1 1 | 24 | | 0.008146 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.816286 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.561776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.003278
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0678 %
Double Excitation Contribution : 99.9322 %
||T1||/||T2|| : 0.0261
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 | 14 | | -0.014716 |
| 3 2 | 1 1 | 7 | | -0.014716 |
| 6 7 | 1 1 | 31 | | -0.009142 |
| 7 6 | 1 1 | 24 | | -0.009142 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.553124 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.806739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.005209
Printed all double excitations greater than 0.199932
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159870 4.350282
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159646 4.344202
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159652 4.344341
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 -199.119445947943092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0281 %
Double Excitation Contribution : 99.9719 %
||T1||/||T2|| : 0.0168
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 | 14 | | -0.006866 |
| 3 2 | 1 1 | 7 | | -0.006866 |
| 6 7 | 1 1 | 31 | | 0.008347 |
| 7 6 | 1 1 | 24 | | 0.008347 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.812609 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.566897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.003353
Printed all double excitations greater than 0.199972
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.018702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1277207990 3.4754597345
2 0.4212164654 11.4618830753
3 0.9849495730 26.8018412595
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.151376746966150
@@ 4 2 -198.857881080624338
@@ 4 3 -198.294147972973491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0949 %
Double Excitation Contribution (+/-): 0.0655 % / 99.8396 %
||T1||/||T2|| : 0.0308
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 | 14 | | -0.011256 |
| 3 2 | 1 1 | 7 | | 0.011255 |
| 6 7 | 1 1 | 31 | | 0.015868 |
| 6 7 | 5 1 | 35 | | -0.006780 |
| 7 6 | 1 1 | 24 | | -0.015866 |
| 7 6 | 5 1 | 28 | | 0.006780 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.860720 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.489565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.006160
Printed all double excitations greater than 0.199905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1580 %
Double Excitation Contribution (+/-): 0.0833 % / 99.7586 %
||T1||/||T2|| : 0.0398
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 | 14 | | -0.022984 |
| 3 2 | 1 1 | 7 | | 0.022982 |
| 6 7 | 1 1 | 31 | | -0.011270 |
| 7 6 | 1 1 | 24 | | 0.011273 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.483301 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.854375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.007951
Printed all double excitations greater than 0.199842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0959 %
Double Excitation Contribution (+/-): 33.9927 % / 65.9114 %
||T1||/||T2|| : 0.0310
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 | 14 | | -0.019707 |
| 2 3 | 2 1 | 15 | | 0.007236 |
| 3 2 | 1 1 | 7 | | -0.019876 |
| 3 2 | 2 1 | 8 | | 0.007246 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.405611 |
| 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.360315 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.405617 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.359443 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.394493 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.395438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.006195
Printed all double excitations greater than 0.199904
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.984950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128972 3.509501
2 0.424499 11.551196
3 0.969026 26.368547
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.969026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129553 3.525312
2 0.426014 11.592424
3 0.969569 26.383321
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.969569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129533 3.524776
2 0.425962 11.591023
3 0.969551 26.382821
Converged root to diff. 0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.309546694662060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0959 %
Double Excitation Contribution (+/-): 0.0654 % / 99.8388 %
||T1||/||T2|| : 0.0310
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 | 14 | | -0.011346 |
| 3 2 | 1 1 | 7 | | 0.011346 |
| 6 7 | 1 1 | 31 | | 0.015958 |
| 6 7 | 5 1 | 35 | | -0.006772 |
| 7 6 | 1 1 | 24 | | -0.015958 |
| 7 6 | 5 1 | 28 | | 0.006772 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.859102 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.492338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.006192
Printed all double excitations greater than 0.199904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1638 %
Double Excitation Contribution (+/-): 0.0834 % / 99.7528 %
||T1||/||T2|| : 0.0405
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 | 14 | | -0.023410 |
| 3 2 | 1 1 | 7 | | 0.023410 |
| 6 7 | 1 1 | 31 | | -0.011626 |
| 7 6 | 1 1 | 24 | | 0.011626 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.485760 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.852486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.008095
Printed all double excitations greater than 0.199836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3900 %
Double Excitation Contribution (+/-): 2.8319 % / 96.7781 %
||T1||/||T2|| : 0.0626
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 | 14 | | -0.040215 |
| 3 2 | 1 1 | 7 | | 0.040210 |
| 6 7 | 1 1 | 31 | | -0.017323 |
| 7 6 | 1 1 | 24 | | 0.017322 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | 0.461914 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.461915 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.495852 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | -0.495848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.012490
Printed all double excitations greater than 0.199610
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146495 3.986326
2 0.467766 12.728563
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145354 3.955289
2 0.465102 12.656068
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145427 3.957281
2 0.465274 12.660745
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145423 3.957153
2 0.465263 12.660442
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.813834841720791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1042 %
Double Excitation Contribution (+/-): 0.0640 % / 99.8318 %
||T1||/||T2|| : 0.0323
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 | 14 | | -0.012093 |
| 3 2 | 1 1 | 7 | | 0.012093 |
| 6 7 | 1 1 | 31 | | 0.016687 |
| 6 7 | 5 1 | 35 | | -0.006721 |
| 7 6 | 1 1 | 24 | | -0.016687 |
| 7 6 | 5 1 | 28 | | 0.006721 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.847112 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.512236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.006455
Printed all double excitations greater than 0.199896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2172 %
Double Excitation Contribution (+/-): 0.0838 % / 99.6991 %
||T1||/||T2|| : 0.0467
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 | 14 | | -0.027005 |
| 3 2 | 1 1 | 7 | | 0.027005 |
| 6 7 | 1 1 | 31 | | -0.014574 |
| 7 6 | 1 1 | 24 | | 0.014574 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.502989 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.838187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.009321
Printed all double excitations greater than 0.199783
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153614 4.180058
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153418 4.174721
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153423 4.174848
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.125674685267740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1081 %
Double Excitation Contribution (+/-): 0.0635 % / 99.8284 %
||T1||/||T2|| : 0.0329
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 | 14 | | -0.012432 |
| 3 2 | 1 1 | 7 | | 0.012432 |
| 6 7 | 1 1 | 31 | | 0.017019 |
| 6 7 | 5 1 | 35 | | -0.006703 |
| 7 6 | 1 1 | 24 | | -0.017019 |
| 7 6 | 5 1 | 28 | | 0.006703 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.842278 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.519960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.006576
Printed all double excitations greater than 0.199892
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.799971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4382225902 11.9246432708
2 0.5128092575 13.9542497309
3 0.5922872321 16.1169554360
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.840874955836682
@@ 5 2 -198.766288288564368
@@ 5 3 -198.686810313889112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9518 %
Double Excitation Contribution : 13.0482 %
||T1||/||T2|| : 2.5815
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 | | 0.900091 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.073215 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.096056 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.211902 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.211902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.186496
Printed all double excitations greater than 0.072244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0583 %
Double Excitation Contribution : 99.9417 %
||T1||/||T2|| : 0.0241
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 | 56 | | 0.012872 |
| 3 7 | 1 1 | 63 | | -0.012872 |
| 6 2 | 1 1 | 29 | | 0.009351 |
| 7 3 | 1 1 | 36 | | -0.009351 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.692494 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.692494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.004828
Printed all double excitations greater than 0.199942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6523 %
Double Excitation Contribution : 90.3477 %
||T1||/||T2|| : 0.3269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.127089 |
| 5 1 | 1 2 | 15 | | 0.276606 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.644220 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.644220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.062136
Printed all double excitations greater than 0.190103
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.592287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443332 12.063666
2 0.528553 14.382656
3 0.605393 16.473578
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443038 12.055676
2 0.527630 14.357534
3 0.604622 16.452615
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.604622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443054 12.056111
2 0.527685 14.359028
3 0.604668 16.453858
Converged root to diff. -0.000046 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.674429377270059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6923 %
Double Excitation Contribution : 12.3077 %
||T1||/||T2|| : 2.6693
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 | | 0.902564 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.075294 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.098421 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.201738 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.201738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.187288
Printed all double excitations greater than 0.070165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0654 %
Double Excitation Contribution : 99.9346 %
||T1||/||T2|| : 0.0256
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 | 56 | | 0.013795 |
| 3 7 | 1 1 | 63 | | -0.013795 |
| 6 2 | 1 1 | 29 | | 0.009874 |
| 7 3 | 1 1 | 36 | | -0.009874 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.691561 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.691561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.005113
Printed all double excitations greater than 0.199935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7516 %
Double Excitation Contribution : 91.2484 %
||T1||/||T2|| : 0.3097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.130499 |
| 5 1 | 1 2 | 15 | | 0.258802 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.646892 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.646892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.059166
Printed all double excitations greater than 0.191048
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444726 12.101597
2 0.532981 14.503149
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444615 12.098576
2 0.532625 14.493477
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444621 12.098764
2 0.532650 14.494132
Converged root to diff. -0.000024 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.746447971688923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9211 %
Double Excitation Contribution : 12.0789 %
||T1||/||T2|| : 2.6979
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 | | 0.903295 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.075940 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.099158 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.198491 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.198491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.187532
Printed all double excitations greater than 0.069509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0678 %
Double Excitation Contribution : 99.9322 %
||T1||/||T2|| : 0.0261
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 | 56 | | 0.014104 |
| 3 7 | 1 1 | 63 | | -0.014104 |
| 6 2 | 1 1 | 29 | | 0.010049 |
| 7 3 | 1 1 | 36 | | -0.010049 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.691240 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.691240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.005209
Printed all double excitations greater than 0.199932
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.444621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446405 12.147286
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.446405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446372 12.146414
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.832725046532687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1673 %
Double Excitation Contribution : 11.8327 %
||T1||/||T2|| : 2.7297
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 | | 0.904037 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.076698 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.099955 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.194905 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.194905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.187795
Printed all double excitations greater than 0.068797
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.912756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0959156729 2.6099982267
2 0.1528221450 4.1585021037
3 0.1542960491 4.1986090732
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.183181873128575
@@ 5 2 -199.126275401003710
@@ 5 3 -199.124801496949857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4271 %
Double Excitation Contribution (+/-): 0.1073 % / 0.4656 %
||T1||/||T2|| : 13.1735
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 | | 0.989375 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.017774 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.017774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1090 %
Double Excitation Contribution (+/-): 0.0636 % / 99.8274 %
||T1||/||T2|| : 0.0330
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 | 56 | | 0.016896 |
| 3 7 | 1 1 | 63 | | -0.016895 |
| 6 2 | 1 1 | 29 | | -0.012743 |
| 7 3 | 1 1 | 36 | | 0.012746 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.700561 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.700534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.006604
Printed all double excitations greater than 0.199891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 4.1986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0111 %
Double Excitation Contribution (+/-): 0.0638 % / 98.9251 %
||T1||/||T2|| : 0.1011
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 | | 0.094205 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.697311 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.697362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.020111
Printed all double excitations greater than 0.198986
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096950 2.638146
2 0.172088 4.682756
3 0.173474 4.720464
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096933 2.637676
2 0.171670 4.671369
3 0.173057 4.709122
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096933 2.637686
2 0.171679 4.671617
3 0.173066 4.709368
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.106031444932711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4596 %
Double Excitation Contribution (+/-): 0.1063 % / 0.4341 %
||T1||/||T2|| : 13.5669
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 | | 0.989486 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003469 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009478 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008678 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012979 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006415 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003427 |
| 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004880 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008323 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003427 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003454 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.012212 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.010190 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003077 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003077 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.008320 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003822 |
| 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003190 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005446 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005446 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007458 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004687 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003538 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003538 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011593 |
| 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.002971 |
| 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.002971 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.012191 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004347 |
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003199 |
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003199 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003205 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008323 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004329 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003611 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003486 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004104 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004384 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005470 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003278 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003829 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003248 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004104 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003732 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004384 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005470 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003278 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003829 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003248 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004166 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007636 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004283 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004166 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007636 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006089 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004825 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006314 |
| 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.002962 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003281 |
| 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.002985 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006089 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004825 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006314 |
| 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.002962 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003281 |
| 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.002985 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005259 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003398 |
| 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003075 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003433 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003177 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006108 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007973 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003948 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005013 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003157 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003883 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003702 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004777 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007678 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006108 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007973 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003948 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005013 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003157 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003883 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003702 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003177 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004777 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007678 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003295 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003295 |
| 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002949 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007974 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003224 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003252 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003252 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004622 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004034 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008881 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003291 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004176 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003479 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003786 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013443 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003608 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003355 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003926 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003465 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003295 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003295 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003252 |
| 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002949 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007974 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003224 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003252 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004622 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004034 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008881 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003291 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004176 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003479 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003786 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013443 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003608 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003355 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003926 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.002940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1212 %
Double Excitation Contribution (+/-): 0.0618 % / 99.8170 %
||T1||/||T2|| : 0.0348
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 | 56 | | 0.018134 |
| 3 7 | 1 1 | 63 | | -0.018134 |
| 6 2 | 1 1 | 29 | | -0.013389 |
| 7 3 | 1 1 | 36 | | 0.013389 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.700399 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.700399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.006963
Printed all double excitations greater than 0.199879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 4.7094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6664 %
Double Excitation Contribution (+/-): 0.0619 % / 99.2718 %
||T1||/||T2|| : 0.0819
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 | 56 | | 0.017479 |
| 3 7 | 1 1 | 63 | | 0.017479 |
| 5 1 | 1 2 | 15 | | 0.073050 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.698449 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.698449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.016326
Printed all double excitations greater than 0.199333
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096934 2.637720
2 0.171709 4.672436
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.107388687137302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4596 %
Double Excitation Contribution (+/-): 0.1063 % / 0.4341 %
||T1||/||T2|| : 13.5669
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 | | 0.989486 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003469 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009478 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008678 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012979 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006415 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003427 |
| 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004880 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008323 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003427 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003454 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.012212 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.010190 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003077 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003077 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.008320 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003822 |
| 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003190 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005446 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005446 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007458 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004687 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003538 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003538 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011593 |
| 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.002971 |
| 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.002971 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.012191 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004347 |
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003199 |
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003199 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003205 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008323 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004329 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003611 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003486 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004104 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004384 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005470 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003278 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003829 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003248 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004104 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003732 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004384 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005470 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003278 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003829 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003248 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004166 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007636 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004283 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004166 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007636 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006089 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004825 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006314 |
| 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.002962 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003281 |
| 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.002985 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006089 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004825 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006314 |
| 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.002962 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003281 |
| 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.002985 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005259 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003398 |
| 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003075 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003433 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003177 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006108 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007973 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003948 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005013 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003157 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003883 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003702 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004777 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007678 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006108 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007973 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003948 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005013 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003157 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003883 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003702 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003177 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004777 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007678 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003295 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003295 |
| 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002949 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007974 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003224 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003252 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003252 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004622 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004034 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008881 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003291 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004176 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003479 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003786 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013443 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003608 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003355 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003926 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003465 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003295 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003295 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003252 |
| 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002949 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007974 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003224 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003252 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004622 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004034 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008881 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003291 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004176 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003479 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003786 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013443 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003608 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003355 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003926 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.002940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1212 %
Double Excitation Contribution (+/-): 0.0618 % / 99.8170 %
||T1||/||T2|| : 0.0348
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 | 56 | | 0.018134 |
| 3 7 | 1 1 | 63 | | -0.018134 |
| 6 2 | 1 1 | 29 | | -0.013389 |
| 7 3 | 1 1 | 36 | | 0.013389 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.700399 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.700399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.006963
Printed all double excitations greater than 0.199879
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097014 2.639893
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.182083256688855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4601 %
Double Excitation Contribution (+/-): 0.1062 % / 0.4336 %
||T1||/||T2|| : 13.5729
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 | | 0.989487 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003470 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009473 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008673 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012975 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006414 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003426 |
| 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004880 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008320 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003428 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003456 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.012203 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.010187 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003068 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003068 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.008309 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003818 |
| 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003191 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005443 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005443 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007455 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004684 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003536 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003536 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011588 |
| 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.002971 |
| 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.002971 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.012189 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004346 |
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003200 |
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003200 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003205 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008320 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004326 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003608 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003482 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004099 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004381 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005465 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003275 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003826 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003247 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004099 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003730 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004381 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005465 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003275 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003826 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003247 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004165 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007635 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004285 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004165 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007635 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006087 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004823 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006314 |
| 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.002964 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003283 |
| 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.002985 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006087 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004823 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006314 |
| 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.002964 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003283 |
| 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.002985 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005259 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003398 |
| 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003077 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003435 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003177 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006103 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007971 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003947 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005016 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003157 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003886 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003700 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004773 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007676 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006103 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007971 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003947 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005016 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003157 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003886 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003700 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003177 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004773 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007676 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003295 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003295 |
| 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002949 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007967 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003225 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003251 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003251 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004620 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004033 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008871 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003292 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004174 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003478 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003786 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013419 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003599 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003350 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003924 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003464 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003295 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003295 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003251 |
| 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002949 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007967 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003225 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003251 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004620 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004033 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008871 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003292 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004174 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003478 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003786 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013419 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003599 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003350 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003924 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.002939
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.892405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0985926508 2.6828425007
2 0.4873613834 13.2617778524
3 0.8876253445 24.1535142841
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.180504895231877
@@ 6 2 -198.791736162628297
@@ 6 3 -198.391472201498743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.0497 %
Double Excitation Contribution : 31.9503 %
||T1||/||T2|| : 1.4594
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 | 15 | | 0.821041 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.542390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.164985
Printed all double excitations greater than 0.113049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3519 %
Double Excitation Contribution : 72.6481 %
||T1||/||T2|| : 0.6136
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 | 15 | | 0.508777 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.816618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.104598
Printed all double excitations greater than 0.170468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1569 %
Double Excitation Contribution : 11.8431 %
||T1||/||T2|| : 2.7283
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 | 39 | | 0.923181 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.198113 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.124027 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.109250 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.089449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.187784
Printed all double excitations greater than 0.068828
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.887625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098638 2.684083
2 0.487527 13.266296
3 0.887632 24.153684
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.391465970614348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.0694 %
Double Excitation Contribution : 31.9306 %
||T1||/||T2|| : 1.4601
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 | 15 | | 0.821160 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.542211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.165008
Printed all double excitations greater than 0.113014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3413 %
Double Excitation Contribution : 72.6587 %
||T1||/||T2|| : 0.6134
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 | 15 | | 0.508666 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.816668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.104578
Printed all double excitations greater than 0.170480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1630 %
Double Excitation Contribution : 11.8370 %
||T1||/||T2|| : 2.7291
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 | 39 | | 0.923220 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.198043 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.124012 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.109229 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.089435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.187790
Printed all double excitations greater than 0.068810
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.487527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102004 2.775667
2 0.499861 13.601908
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101908 2.773069
2 0.499524 13.592746
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101911 2.773140
2 0.499534 13.593002
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.779563907589989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4580 %
Double Excitation Contribution : 30.5420 %
||T1||/||T2|| : 1.5080
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 | 15 | | 0.829552 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.529409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.166683
Printed all double excitations greater than 0.110530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.5953 %
Double Excitation Contribution : 73.4047 %
||T1||/||T2|| : 0.6019
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 | 15 | | 0.500637 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.820012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.103141
Printed all double excitations greater than 0.171353
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104720 2.849567
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104702 2.849074
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.174395994412549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5452 %
Double Excitation Contribution : 29.4548 %
||T1||/||T2|| : 1.5476
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 | 15 | | 0.836060 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.519171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.167982
Printed all double excitations greater than 0.108545
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.863347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0937446505 2.5509217029
2 0.3971745535 10.8076693750
3 0.8586825215 23.3659400078
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.185352895496749
@@ 6 2 -198.881922992468134
@@ 6 3 -198.420415024480462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0902 %
Double Excitation Contribution (+/-): 0.1107 % / 7.7991 %
||T1||/||T2|| : 3.4121
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 | 15 | | 0.953786 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.266181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.191927
Printed all double excitations greater than 0.056249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5838 %
Double Excitation Contribution (+/-): 1.4289 % / 47.9873 %
||T1||/||T2|| : 1.0117
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 | 40 | | -0.151038 |
| 5 2 | 1 1 | 15 | | 0.683292 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.665758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.142245
Printed all double excitations greater than 0.140593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6078 %
Double Excitation Contribution (+/-): 0.5440 % / 2.8482 %
||T1||/||T2|| : 5.3366
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 | 39 | | 0.939903 |
| 5 2 | 2 1 | 16 | | 0.269301 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.090776 |
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.052133 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | (-) 38 | 0.045331 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.052580 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.070994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036836
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.858683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093775 2.551750
2 0.397353 10.812528
3 0.858685 23.366004
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.420412677153877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0978 %
Double Excitation Contribution (+/-): 0.1108 % / 7.7915 %
||T1||/||T2|| : 3.4139
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 | 15 | | 0.953826 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.266038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.191935
Printed all double excitations greater than 0.056222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5685 %
Double Excitation Contribution (+/-): 1.4294 % / 48.0021 %
||T1||/||T2|| : 1.0114
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 | 40 | | -0.151103 |
| 5 2 | 1 1 | 15 | | 0.683161 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.665854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.142223
Printed all double excitations greater than 0.140615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6094 %
Double Excitation Contribution (+/-): 0.5436 % / 2.8470 %
||T1||/||T2|| : 5.3379
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 | 39 | | 0.939923 |
| 5 2 | 2 1 | 16 | | 0.269260 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.090750 |
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.052127 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | (-) 38 | 0.045324 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.052557 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.070980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036827
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096681 2.630837
2 0.412600 11.227410
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096594 2.628455
2 0.412161 11.215461
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096596 2.628498
2 0.412173 11.215794
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.866924682338578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6858 %
Double Excitation Contribution (+/-): 0.1112 % / 7.2031 %
||T1||/||T2|| : 3.5598
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 | 15 | | 0.956922 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.254984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.192547
Printed all double excitations greater than 0.054090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.3843 %
Double Excitation Contribution (+/-): 1.4587 % / 49.1570 %
||T1||/||T2|| : 0.9878
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 | 40 | | -0.157051 |
| 5 2 | 1 1 | 15 | | 0.672491 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.673069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.140548
Printed all double excitations greater than 0.142289
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098282 2.674384
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098282 2.674380
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.180815892881384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9903 %
Double Excitation Contribution (+/-): 0.1115 % / 6.8982 %
||T1||/||T2|| : 3.6422
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 | 15 | | 0.958517 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.249065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.192863
Printed all double excitations greater than 0.052952
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.892405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0985926508 2.6828425007
2 0.4873613834 13.2617778524
3 0.8876253445 24.1535142841
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.180504895231877
@@ 7 2 -198.791736162628325
@@ 7 3 -198.391472201498743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.0497 %
Double Excitation Contribution : 31.9503 %
||T1||/||T2|| : 1.4594
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 | 18 | | 0.821041 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.542390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.164985
Printed all double excitations greater than 0.113049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3519 %
Double Excitation Contribution : 72.6481 %
||T1||/||T2|| : 0.6136
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 | 18 | | 0.508777 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.816618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.104598
Printed all double excitations greater than 0.170468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1569 %
Double Excitation Contribution : 11.8431 %
||T1||/||T2|| : 2.7283
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 | 42 | | 0.923181 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.198113 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.124027 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.109250 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.089449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.187784
Printed all double excitations greater than 0.068828
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.887625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098638 2.684083
2 0.487527 13.266296
3 0.887632 24.153684
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.391465970614348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.0694 %
Double Excitation Contribution : 31.9306 %
||T1||/||T2|| : 1.4601
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 | 18 | | 0.821160 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.542211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.165008
Printed all double excitations greater than 0.113014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3413 %
Double Excitation Contribution : 72.6587 %
||T1||/||T2|| : 0.6134
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 | 18 | | 0.508666 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.816668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.104578
Printed all double excitations greater than 0.170480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1630 %
Double Excitation Contribution : 11.8370 %
||T1||/||T2|| : 2.7291
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 | 42 | | 0.923220 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.198043 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.124012 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.109229 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.089435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.187790
Printed all double excitations greater than 0.068810
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.487527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102004 2.775667
2 0.499861 13.601908
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101908 2.773069
2 0.499524 13.592746
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101911 2.773140
2 0.499534 13.593002
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.779563907589989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4580 %
Double Excitation Contribution : 30.5420 %
||T1||/||T2|| : 1.5080
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 | 18 | | 0.829552 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.529409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.166683
Printed all double excitations greater than 0.110530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.5953 %
Double Excitation Contribution : 73.4047 %
||T1||/||T2|| : 0.6019
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 | 18 | | 0.500637 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.820012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.103141
Printed all double excitations greater than 0.171353
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104720 2.849567
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104702 2.849074
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.174395994412549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5452 %
Double Excitation Contribution : 29.4548 %
||T1||/||T2|| : 1.5476
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 | 18 | | 0.836060 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.519171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.167982
Printed all double excitations greater than 0.108545
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.863347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0937446505 2.5509217029
2 0.3971745535 10.8076693750
3 0.8586825215 23.3659400078
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.185352895496749
@@ 7 2 -198.881922992468134
@@ 7 3 -198.420415024480462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0902 %
Double Excitation Contribution (+/-): 0.1107 % / 7.7991 %
||T1||/||T2|| : 3.4121
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 | 18 | | 0.953786 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.266181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.191927
Printed all double excitations greater than 0.056249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5838 %
Double Excitation Contribution (+/-): 1.4289 % / 47.9873 %
||T1||/||T2|| : 1.0117
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 | 43 | | -0.151038 |
| 5 3 | 1 1 | 18 | | 0.683292 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.665758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.142245
Printed all double excitations greater than 0.140593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6078 %
Double Excitation Contribution (+/-): 0.5440 % / 2.8482 %
||T1||/||T2|| : 5.3366
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 | 42 | | 0.939903 |
| 5 3 | 2 1 | 19 | | 0.269301 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.090776 |
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.052133 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | (-) 41 | 0.045331 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.052580 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.070994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036836
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.858683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093775 2.551750
2 0.397353 10.812528
3 0.858685 23.366004
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.420412677153877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0978 %
Double Excitation Contribution (+/-): 0.1108 % / 7.7915 %
||T1||/||T2|| : 3.4139
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 | 18 | | 0.953826 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.266038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.191935
Printed all double excitations greater than 0.056222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5685 %
Double Excitation Contribution (+/-): 1.4294 % / 48.0021 %
||T1||/||T2|| : 1.0114
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 | 43 | | -0.151103 |
| 5 3 | 1 1 | 18 | | 0.683161 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.665854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.142223
Printed all double excitations greater than 0.140615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6094 %
Double Excitation Contribution (+/-): 0.5436 % / 2.8470 %
||T1||/||T2|| : 5.3379
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 | 42 | | 0.939923 |
| 5 3 | 2 1 | 19 | | 0.269260 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.090750 |
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.052127 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | (-) 41 | 0.045324 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.052557 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.070980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036827
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096681 2.630837
2 0.412600 11.227410
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096594 2.628455
2 0.412161 11.215461
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096596 2.628498
2 0.412173 11.215794
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.866924682338578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6858 %
Double Excitation Contribution (+/-): 0.1112 % / 7.2031 %
||T1||/||T2|| : 3.5598
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 | 18 | | 0.956922 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.254984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.192547
Printed all double excitations greater than 0.054090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.3843 %
Double Excitation Contribution (+/-): 1.4587 % / 49.1570 %
||T1||/||T2|| : 0.9878
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 | 43 | | -0.157051 |
| 5 3 | 1 1 | 18 | | 0.672491 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.673069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.140548
Printed all double excitations greater than 0.142289
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098282 2.674384
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098282 2.674380
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.180815892881384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9903 %
Double Excitation Contribution (+/-): 0.1115 % / 6.8982 %
||T1||/||T2|| : 3.6422
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 | 18 | | 0.958517 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.249065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.192863
Printed all double excitations greater than 0.052952
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.998789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1483862089 4.0377941429
2 0.4950823188 13.4718751918
3 0.9954411940 27.0873327880
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.130711337076036
@@ 8 2 -198.784015227237632
@@ 8 3 -198.283656352028487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0268 %
Double Excitation Contribution : 99.9732 %
||T1||/||T2|| : 0.0164
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 | 31 | | -0.008365 |
| 3 6 | 1 1 | 24 | | 0.008365 |
| 6 3 | 1 1 | 14 | | 0.006348 |
| 7 2 | 1 1 | 7 | | -0.006348 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701070 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.003273
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0507 %
Double Excitation Contribution : 99.9493 %
||T1||/||T2|| : 0.0225
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 | 31 | | -0.011802 |
| 3 6 | 1 1 | 24 | | -0.011802 |
| 6 3 | 1 1 | 14 | | -0.008760 |
| 7 2 | 1 1 | 7 | | -0.008760 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693589 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.004501
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8480 %
Double Excitation Contribution : 9.1520 %
||T1||/||T2|| : 3.1506
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 | 31 | | 0.663891 |
| 3 6 | 1 1 | 24 | | -0.663891 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.144860 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.144860 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | -0.069054 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | 0.069054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.190628
Printed all double excitations greater than 0.060505
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.995441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148491 4.040640
2 0.495407 13.480703
3 0.995445 27.087429
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.283652812133937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0268 %
Double Excitation Contribution : 99.9732 %
||T1||/||T2|| : 0.0164
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 | 31 | | -0.008369 |
| 3 6 | 1 1 | 24 | | 0.008369 |
| 6 3 | 1 1 | 14 | | 0.006348 |
| 7 2 | 1 1 | 7 | | -0.006348 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701070 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.003274
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0507 %
Double Excitation Contribution : 99.9493 %
||T1||/||T2|| : 0.0225
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 | 31 | | -0.011808 |
| 3 6 | 1 1 | 24 | | -0.011808 |
| 6 3 | 1 1 | 14 | | -0.008770 |
| 7 2 | 1 1 | 7 | | -0.008770 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693573 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.004504
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8514 %
Double Excitation Contribution : 9.1486 %
||T1||/||T2|| : 3.1513
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 | 31 | | 0.663907 |
| 3 6 | 1 1 | 24 | | -0.663907 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.144824 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.144824 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | -0.069051 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | 0.069051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.190632
Printed all double excitations greater than 0.060493
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162417 4.419604
2 0.535120 14.561364
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161420 4.392457
2 0.532482 14.489570
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161487 4.394275
2 0.532660 14.494403
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161482 4.394152
2 0.532647 14.494076
Converged root to diff. 0.000012 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.746450046444068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0290 %
Double Excitation Contribution : 99.9710 %
||T1||/||T2|| : 0.0170
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 | 31 | | -0.008830 |
| 3 6 | 1 1 | 24 | | 0.008830 |
| 6 3 | 1 1 | 14 | | 0.006579 |
| 7 2 | 1 1 | 7 | | -0.006579 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.700974 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.700974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.003406
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0678 %
Double Excitation Contribution : 99.9322 %
||T1||/||T2|| : 0.0261
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 | 31 | | -0.014108 |
| 3 6 | 1 1 | 24 | | -0.014108 |
| 6 3 | 1 1 | 14 | | -0.010044 |
| 7 2 | 1 1 | 7 | | -0.010044 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.691244 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.691244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.005209
Printed all double excitations greater than 0.199932
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170207 4.631571
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170016 4.626371
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170020 4.626485
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.109077327621890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0304 %
Double Excitation Contribution : 99.9696 %
||T1||/||T2|| : 0.0174
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 | 31 | | -0.009103 |
| 3 6 | 1 1 | 24 | | 0.009103 |
| 6 3 | 1 1 | 14 | | 0.006733 |
| 7 2 | 1 1 | 7 | | -0.006733 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.700924 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.700924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.003488
Printed all double excitations greater than 0.199970
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.972236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1510223444 4.1095270370
2 0.4045994000 11.0097097248
3 0.9570036675 26.0413944872
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.128075201643355
@@ 8 2 -198.874498146004186
@@ 8 3 -198.322093878494059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1078 %
Double Excitation Contribution (+/-): 0.0638 % / 99.8284 %
||T1||/||T2|| : 0.0328
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 | 31 | | -0.016762 |
| 3 6 | 1 1 | 24 | | -0.016762 |
| 6 3 | 1 1 | 14 | | 0.012678 |
| 7 2 | 1 1 | 7 | | 0.012678 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700564 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.006566
Printed all double excitations greater than 0.199892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1495 %
Double Excitation Contribution (+/-): 0.0855 % / 99.7649 %
||T1||/||T2|| : 0.0387
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 | 31 | | -0.019552 |
| 3 6 | 1 1 | 24 | | 0.019552 |
| 6 3 | 1 1 | 14 | | -0.015161 |
| 7 2 | 1 1 | 7 | | 0.015161 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.693394 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.693394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.007734
Printed all double excitations greater than 0.199850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7615 %
Double Excitation Contribution (+/-): 1.3304 % / 82.9081 %
||T1||/||T2|| : 0.4326
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 | 31 | | -0.271336 |
| 3 6 | 1 1 | 24 | | -0.271336 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | 0.333519 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.530802 |
| 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | 0.333519 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.530802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.079402
Printed all double excitations greater than 0.183563
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.957004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151488 4.122207
2 0.406115 11.050958
3 0.957551 26.056278
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.957551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151472 4.121754
2 0.406061 11.049482
3 0.957534 26.055828
Converged root to diff. 0.000017 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.321563465875329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1081 %
Double Excitation Contribution (+/-): 0.0638 % / 99.8281 %
||T1||/||T2|| : 0.0329
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 | 31 | | -0.016796 |
| 3 6 | 1 1 | 24 | | -0.016796 |
| 6 3 | 1 1 | 14 | | 0.012698 |
| 7 2 | 1 1 | 7 | | 0.012698 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700561 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.006576
Printed all double excitations greater than 0.199892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1513 %
Double Excitation Contribution (+/-): 0.0855 % / 99.7632 %
||T1||/||T2|| : 0.0389
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 | 31 | | -0.019703 |
| 3 6 | 1 1 | 24 | | 0.019703 |
| 6 3 | 1 1 | 14 | | -0.015247 |
| 7 2 | 1 1 | 7 | | 0.015247 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.693300 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.693300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.007780
Printed all double excitations greater than 0.199849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9597 %
Double Excitation Contribution (+/-): 1.3143 % / 81.7260 %
||T1||/||T2|| : 0.4519
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 | 31 | | -0.281499 |
| 3 6 | 1 1 | 24 | | -0.281499 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | 0.331492 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.526608 |
| 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | 0.331492 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.526608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.082364
Printed all double excitations greater than 0.182253
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166347 4.526539
2 0.450071 12.247060
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165284 4.497601
2 0.447179 12.168356
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.447179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165354 4.499513
2 0.447371 12.173595
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.447371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165349 4.499386
2 0.447359 12.173245
Converged root to diff. 0.000013 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.831738998507006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1172 %
Double Excitation Contribution (+/-): 0.0623 % / 99.8204 %
||T1||/||T2|| : 0.0343
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 | 31 | | -0.017748 |
| 3 6 | 1 1 | 24 | | -0.017748 |
| 6 3 | 1 1 | 14 | | 0.013175 |
| 7 2 | 1 1 | 7 | | 0.013175 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700443 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.006848
Printed all double excitations greater than 0.199883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2059 %
Double Excitation Contribution (+/-): 0.0860 % / 99.7081 %
||T1||/||T2|| : 0.0454
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 | 31 | | -0.023935 |
| 3 6 | 1 1 | 24 | | 0.023935 |
| 6 3 | 1 1 | 14 | | -0.017678 |
| 7 2 | 1 1 | 7 | | 0.017678 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.690657 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.690657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.009076
Printed all double excitations greater than 0.199794
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171848 4.676209
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171706 4.672355
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171709 4.672439
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.107388573384327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1213 %
Double Excitation Contribution (+/-): 0.0618 % / 99.8169 %
||T1||/||T2|| : 0.0348
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 | 31 | | -0.018139 |
| 3 6 | 1 1 | 24 | | -0.018139 |
| 6 3 | 1 1 | 14 | | 0.013400 |
| 7 2 | 1 1 | 7 | | 0.013400 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700399 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.006966
Printed all double excitations greater than 0.199879
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6883214469
Total MP2 energy: -199.2476155786
Total CC2 energy: -199.2616911355
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8942785 | 24.33456 | 196271.446 | 80.68 |
| ^1Ag | 2 | 1.0296943 | 28.01941 | 225991.777 | 91.11 |
| ^1Ag | 3 | 1.0395248 | 28.28691 | 228149.319 | 87.71 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8339366 | 22.69257 | 183027.922 | 98.33 |
| ^3Ag | 2 | 0.9643182 | 26.24043 | 211643.378 | 97.94 |
| ^3Ag | 3 | 1.0004563 | 27.22380 | 219574.785 | 96.79 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0874094 | 2.37853 | 19184.140 | 92.92 |
| ^1B3u | 2 | 0.9065347 | 24.66806 | 198961.357 | 87.40 |
| ^1B3u | 3 | 0.9444009 | 25.69845 | 207272.029 | 94.70 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0511259 | 1.39121 | 11220.844 | 98.23 |
| ^3B3u | 2 | 0.8879911 | 24.16347 | 194891.519 | 96.59 |
| ^3B3u | 3 | 0.9173594 | 24.96262 | 201337.121 | 96.11 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0874094 | 2.37853 | 19184.140 | 92.92 |
| ^1B2u | 2 | 0.9065347 | 24.66806 | 198961.357 | 87.40 |
| ^1B2u | 3 | 0.9444009 | 25.69845 | 207272.029 | 94.70 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0511259 | 1.39121 | 11220.844 | 98.23 |
| ^3B2u | 2 | 0.8879911 | 24.16347 | 194891.519 | 96.59 |
| ^3B2u | 3 | 0.9173594 | 24.96262 | 201337.121 | 96.11 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0198746 | 27.75220 | 223836.601 | 90.80 |
| ^1B1g | 2 | 1.0211982 | 27.78822 | 224127.102 | 90.23 |
| ^1B1g | 3 | 1.1182119 | 30.42809 | 245419.141 | 93.41 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0004552 | 27.22377 | 219574.544 | 96.79 |
| ^3B1g | 2 | 1.0198014 | 27.75021 | 223820.543 | 95.81 |
| ^3B1g | 3 | 1.0987182 | 29.89764 | 241140.764 | 96.35 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4724898 | 12.85710 | 103699.526 | 96.68 |
| ^1B1u | 2 | 0.9678188 | 26.33569 | 212411.665 | 92.09 |
| ^1B1u | 3 | 0.9910750 | 26.96852 | 217515.820 | 86.95 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1009259 | 2.74633 | 22150.665 | 99.54 |
| ^3B1u | 2 | 0.9117040 | 24.80873 | 200095.902 | 97.86 |
| ^3B1u | 3 | 0.9449908 | 25.71451 | 207401.509 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1461089 | 3.97583 | 32067.205 | 91.47 |
| ^1B2g | 2 | 0.8552465 | 23.27244 | 187704.901 | 91.24 |
| ^1B2g | 3 | 0.9899636 | 26.93828 | 217271.885 | 90.94 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1192082 | 3.24382 | 26163.180 | 98.02 |
| ^3B2g | 2 | 0.8360821 | 22.75095 | 183498.808 | 96.77 |
| ^3B2g | 3 | 0.9737836 | 26.49800 | 213720.804 | 95.96 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1461089 | 3.97583 | 32067.205 | 91.47 |
| ^1B3g | 2 | 0.8552465 | 23.27244 | 187704.901 | 91.24 |
| ^1B3g | 3 | 0.9899636 | 26.93828 | 217271.885 | 90.94 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1192082 | 3.24382 | 26163.180 | 98.02 |
| ^3B3g | 2 | 0.8360821 | 22.75095 | 183498.808 | 96.77 |
| ^3B3g | 3 | 0.9737836 | 26.49800 | 213720.804 | 95.96 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9667159 | 26.30568 | 212169.618 | 92.32 |
| ^1Au | 2 | 0.9678195 | 26.33571 | 212411.818 | 92.09 |
| ^1Au | 3 | 1.1710976 | 31.86719 | 257026.204 | 91.73 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9476028 | 25.78558 | 207974.772 | 97.07 |
| ^3Au | 2 | 0.9671846 | 26.31843 | 212272.483 | 96.58 |
| ^3Au | 3 | 1.1526440 | 31.36504 | 252976.113 | 96.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3674126177
2 ^1Ag -198.2319968238
3 ^1Ag -198.2221663400
1 ^3Ag -198.4277545545
2 ^3Ag -198.2973729444
3 ^3Ag -198.2612347931
1 ^1B3u -199.1742817627
2 ^1B3u -198.3551564839
3 ^1B3u -198.3172902725
1 ^3B3u -199.2105652078
2 ^3B3u -198.3737000306
3 ^3B3u -198.3443317065
1 ^1B2u -199.1742817627
2 ^1B2u -198.3551564839
3 ^1B2u -198.3172902725
1 ^3B2u -199.2105652078
2 ^3B2u -198.3737000306
3 ^3B2u -198.3443317065
1 ^1B1g -198.2418165305
2 ^1B1g -198.2404929122
3 ^1B1g -198.1434792419
1 ^3B1g -198.2612358930
2 ^3B1g -198.2418896942
3 ^3B1g -198.1629729637
1 ^1B1u -198.7892013242
2 ^1B1u -198.2938723680
3 ^1B1u -198.2706161289
1 ^3B1u -199.1607652788
2 ^3B1u -198.3499871149
3 ^3B1u -198.3167003180
1 ^1B2g -199.1155821960
2 ^1B2g -198.4064446718
3 ^1B2g -198.2717275795
1 ^3B2g -199.1424829151
2 ^3B2g -198.4256090415
3 ^3B2g -198.2879074909
1 ^1B3g -199.1155821960
2 ^1B3g -198.4064446718
3 ^1B3g -198.2717275795
1 ^3B3g -199.1424829151
2 ^3B3g -198.4256090415
3 ^3B3g -198.2879074909
1 ^1Au -198.2949752177
2 ^1Au -198.2938716717
3 ^1Au -198.0905935705
1 ^3Au -198.3140883403
2 ^3Au -198.2945065270
3 ^3Au -198.1090471449
Total SCF energy: -198.6883214469
Total RSTAR energy: -199.2616911355
Total CCSD energy: -199.2513885787
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2872074 | 7.81531 | 63034.739 | 0.12 |
| ^1Ag | 2 | 0.6559434 | 17.84913 | 143962.936 | 16.26 |
| ^1Ag | 3 | 0.8255984 | 22.46567 | 181197.895 | 4.67 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8208766 | 22.33719 | 180161.586 | 97.26 |
| ^3Ag | 2 | 0.9692318 | 26.37414 | 212721.780 | 98.40 |
| ^3Ag | 3 | 1.0138653 | 27.58868 | 222517.714 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0769531 | 2.09400 | 16889.264 | 87.11 |
| ^1B3u | 2 | 0.6597503 | 17.95272 | 144798.446 | 12.10 |
| ^1B3u | 3 | 0.9478767 | 25.79304 | 208034.891 | 94.06 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0461887 | 1.25686 | 10137.253 | 97.35 |
| ^3B3u | 2 | 0.5899082 | 16.05222 | 129469.888 | 25.34 |
| ^3B3u | 3 | 0.9004003 | 24.50114 | 197615.032 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0769531 | 2.09400 | 16889.264 | 87.11 |
| ^1B2u | 2 | 0.6597503 | 17.95272 | 144798.446 | 12.10 |
| ^1B2u | 3 | 0.9478767 | 25.79304 | 208034.891 | 94.06 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0461887 | 1.25686 | 10137.253 | 97.35 |
| ^3B2u | 2 | 0.5899082 | 16.05222 | 129469.888 | 25.34 |
| ^3B2u | 3 | 0.9004003 | 24.50114 | 197615.032 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2844350 | 7.73987 | 62426.266 | 0.04 |
| ^1B1g | 2 | 0.7742464 | 21.06832 | 169927.448 | 0.31 |
| ^1B1g | 3 | 1.0514864 | 28.61240 | 230774.596 | 93.61 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2803735 | 7.62935 | 61534.866 | 0.17 |
| ^3B1g | 2 | 0.6911404 | 18.80689 | 151687.786 | 0.85 |
| ^3B1g | 3 | 1.0187017 | 27.72028 | 223579.168 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4715130 | 12.83052 | 103485.138 | 93.14 |
| ^1B1u | 2 | 0.7632510 | 20.76912 | 167514.240 | 0.35 |
| ^1B1u | 3 | 0.7999708 | 21.76831 | 175573.285 | 7.95 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0827051 | 2.25052 | 18151.681 | 99.52 |
| ^3B1u | 2 | 0.2953838 | 8.03780 | 64829.244 | 0.28 |
| ^3B1u | 3 | 0.9127561 | 24.83736 | 200326.806 | 97.05 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1219551 | 3.31857 | 26766.043 | 81.21 |
| ^1B2g | 2 | 0.6131190 | 16.68382 | 134564.058 | 18.48 |
| ^1B2g | 3 | 0.8924048 | 24.28357 | 195860.220 | 93.39 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1072722 | 2.91903 | 23543.528 | 96.13 |
| ^3B2g | 2 | 0.5332496 | 14.51046 | 117034.750 | 36.64 |
| ^3B2g | 3 | 0.8633467 | 23.49286 | 189482.702 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1219551 | 3.31857 | 26766.043 | 81.21 |
| ^1B3g | 2 | 0.6131190 | 16.68382 | 134564.058 | 18.48 |
| ^1B3g | 3 | 0.8924048 | 24.28357 | 195860.220 | 93.39 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1072722 | 2.91903 | 23543.528 | 96.13 |
| ^3B3g | 2 | 0.5332496 | 14.51046 | 117034.750 | 36.64 |
| ^3B3g | 3 | 0.8633467 | 23.49286 | 189482.702 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2925906 | 7.96180 | 64216.223 | 0.05 |
| ^1Au | 2 | 0.7632510 | 20.76912 | 167514.240 | 0.35 |
| ^1Au | 3 | 0.9987892 | 27.17844 | 219208.900 | 94.46 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2942435 | 8.00677 | 64578.990 | 0.19 |
| ^3Au | 2 | 0.6774637 | 18.43473 | 148686.103 | 0.88 |
| ^3Au | 3 | 0.9722355 | 26.45587 | 213381.035 | 98.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9641811746
2 ^1Ag -198.5954451719
3 ^1Ag -198.4257902121
1 ^3Ag -198.4305119845
2 ^3Ag -198.2821568238
3 ^3Ag -198.2375232640
1 ^1B3u -199.1744354291
2 ^1B3u -198.5916383107
3 ^1B3u -198.3035118603
1 ^3B3u -199.2051998529
2 ^3B3u -198.6614803591
3 ^3B3u -198.3509882356
1 ^1B2u -199.1744354291
2 ^1B2u -198.5916383107
3 ^1B2u -198.3035118603
1 ^3B2u -199.2051998529
2 ^3B2u -198.6614803591
3 ^3B2u -198.3509882356
1 ^1B1g -198.9669535802
2 ^1B1g -198.4771421505
3 ^1B1g -198.1999021416
1 ^3B1g -198.9710150957
2 ^3B1g -198.5602481662
3 ^3B1g -198.2326869249
1 ^1B1u -198.7798755927
2 ^1B1u -198.4881375343
3 ^1B1u -198.4514178222
1 ^3B1u -199.1686834330
2 ^3B1u -198.9560048077
3 ^3B1u -198.3386324826
1 ^1B2g -199.1294335107
2 ^1B2g -198.6382696123
3 ^1B2g -198.3589837475
1 ^3B2g -199.1441163729
2 ^3B2g -198.7181390156
3 ^3B2g -198.3880418549
1 ^1B3g -199.1294335107
2 ^1B3g -198.6382696123
3 ^1B3g -198.3589837475
1 ^3B3g -199.1441163729
2 ^3B3g -198.7181390156
3 ^3B3g -198.3880418549
1 ^1Au -198.9587979364
2 ^1Au -198.4881375342
3 ^1Au -198.2525993295
1 ^3Au -198.9571450461
2 ^3Au -198.5739248381
3 ^3Au -198.2791530391
Total SCF energy: -198.6883214469
Total RSTAR energy: -199.2513885787
Total CC3 energy: -199.2790975460
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1596513 | 4.34433 | 35039.412 | 0.06 |
| ^1Ag | 2 | 0.1640156 | 4.46309 | 35997.257 | 0.08 |
| ^1Ag | 3 | 0.6476999 | 17.62481 | 142153.685 | 2.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8177316 | 22.25161 | 179471.333 | 96.04 |
| ^3Ag | 2 | 0.9647199 | 26.25136 | 211731.535 | 96.82 |
| ^3Ag | 3 | 0.9878163 | 26.87985 | 216800.621 | 7.86 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0706349 | 1.92207 | 15502.577 | 81.06 |
| ^1B3u | 2 | 0.5367462 | 14.60561 | 117802.174 | 16.15 |
| ^1B3u | 3 | 0.9405334 | 25.59321 | 206423.212 | 81.98 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0458757 | 1.24834 | 10068.559 | 96.04 |
| ^3B3u | 2 | 0.4620872 | 12.57403 | 101416.419 | 31.48 |
| ^3B3u | 3 | 0.8914777 | 24.25834 | 195656.729 | 95.36 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0706349 | 1.92207 | 15502.577 | 81.06 |
| ^1B2u | 2 | 0.5367462 | 14.60561 | 117802.174 | 16.15 |
| ^1B2u | 3 | 0.9405334 | 25.59321 | 206423.212 | 81.98 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0458757 | 1.24834 | 10068.559 | 96.04 |
| ^3B2u | 2 | 0.4620872 | 12.57403 | 101416.419 | 31.48 |
| ^3B2u | 3 | 0.8914777 | 24.25834 | 195656.729 | 95.36 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1596516 | 4.34434 | 35039.475 | 0.03 |
| ^1B1g | 2 | 0.5459528 | 14.85613 | 119822.798 | 0.07 |
| ^1B1g | 3 | 0.9971569 | 27.13402 | 218850.639 | 0.20 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1534229 | 4.17485 | 33672.425 | 0.11 |
| ^3B1g | 2 | 0.4652627 | 12.66044 | 102113.360 | 0.22 |
| ^3B1g | 3 | 0.9695509 | 26.38282 | 212791.814 | 0.39 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4463725 | 12.14641 | 97967.439 | 88.17 |
| ^1B1u | 2 | 0.5326496 | 14.49413 | 116903.068 | 0.07 |
| ^1B1u | 3 | 0.6046682 | 16.45386 | 132709.322 | 8.75 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0970143 | 2.63989 | 21292.175 | 99.46 |
| ^3B1u | 2 | 0.1717089 | 4.67244 | 37685.738 | 0.12 |
| ^3B1u | 3 | 0.1730661 | 4.70937 | 37983.618 | 0.67 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1047016 | 2.84907 | 22979.334 | 70.55 |
| ^1B2g | 2 | 0.4995336 | 13.59300 | 109634.960 | 26.60 |
| ^1B2g | 3 | 0.8876316 | 24.15368 | 194812.611 | 88.16 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0982817 | 2.67438 | 21570.329 | 92.99 |
| ^3B2g | 2 | 0.4121729 | 11.21579 | 90461.486 | 49.38 |
| ^3B2g | 3 | 0.8586849 | 23.36600 | 188459.543 | 96.61 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1047016 | 2.84907 | 22979.334 | 70.55 |
| ^1B3g | 2 | 0.4995336 | 13.59300 | 109634.960 | 26.60 |
| ^1B3g | 3 | 0.8876316 | 24.15368 | 194812.611 | 88.16 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0982817 | 2.67438 | 21570.329 | 92.99 |
| ^3B3g | 2 | 0.4121729 | 11.21579 | 90461.486 | 49.38 |
| ^3B3g | 3 | 0.8586849 | 23.36600 | 188459.543 | 96.61 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1700202 | 4.62649 | 37315.124 | 0.03 |
| ^1Au | 2 | 0.5326475 | 14.49408 | 116902.613 | 0.07 |
| ^1Au | 3 | 0.9954447 | 27.08743 | 218474.864 | 90.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1717090 | 4.67244 | 37685.763 | 0.12 |
| ^3Au | 2 | 0.4473585 | 12.17325 | 98183.851 | 0.21 |
| ^3Au | 3 | 0.9575341 | 26.05583 | 210154.437 | 16.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.1194462345
2 ^1Ag -199.1150819757
3 ^1Ag -198.6313976927
1 ^3Ag -198.4613659775
2 ^3Ag -198.3143776805
3 ^3Ag -198.2912812228
1 ^1B3u -199.2084626064
2 ^1B3u -198.7423513419
3 ^1B3u -198.3385641808
1 ^3B3u -199.2332218159
2 ^3B3u -198.8170103378
3 ^3B3u -198.3876198841
1 ^1B2u -199.2084626064
2 ^1B2u -198.7423513419
3 ^1B2u -198.3385641808
1 ^3B2u -199.2332218159
2 ^3B2u -198.8170103378
3 ^3B2u -198.3876198841
1 ^1B1g -199.1194459479
2 ^1B1g -198.7331447039
3 ^1B1g -198.2819406555
1 ^3B1g -199.1256746853
2 ^3B1g -198.8138348417
3 ^3B1g -198.3095466947
1 ^1B1u -198.8327250465
2 ^1B1u -198.7464479717
3 ^1B1u -198.6744293773
1 ^3B1u -199.1820832567
2 ^3B1u -199.1073886871
3 ^3B1u -199.1060314449
1 ^1B2g -199.1743959944
2 ^1B2g -198.7795639076
3 ^1B2g -198.3914659706
1 ^3B2g -199.1808158929
2 ^3B2g -198.8669246823
3 ^3B2g -198.4204126772
1 ^1B3g -199.1743959944
2 ^1B3g -198.7795639076
3 ^1B3g -198.3914659706
1 ^3B3g -199.1808158929
2 ^3B3g -198.8669246823
3 ^3B3g -198.4204126772
1 ^1Au -199.1090773276
2 ^1Au -198.7464500464
3 ^1Au -198.2836528121
1 ^3Au -199.1073885734
2 ^3Au -198.8317389985
3 ^3Au -198.3215634659
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11004.766 2703.200
Date and time (Linux) : Wed Oct 9 12:50:35 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 3 minutes 25 seconds
Total wall time used in DALTON: 45 minutes 3 seconds
Date and time (Linux) : Wed Oct 9 12:50:35 2019
Host name : nazare078.cluster
Reference in New Issue Copy Permalink