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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:41:32 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.68583884 Isotope 1
6 : 0.00000000 0.00000000 -0.91416116 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9141611611
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6858388389
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.915031 0.000000 1.000000 0.000000
IC 4.915031 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 102823.16 MHz ( 3.429811 cm-1)
@ Nuclear repulsion energy : 30.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00174375 0.00443216 0.01478409
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.694945 -11.381309 -1.685329 -0.783329 -0.390735
-0.069253
Huckel EWMO eigenvalues for symmetry : 2
-0.784347 -0.238753
Huckel EWMO eigenvalues for symmetry : 3
-0.784347 -0.238753
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:41:32 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.20 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -111.835254660 3.87D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.990162
@ MULPOP C 0.16; O -0.16;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.400326101 1.12D+00 -5.65D-01 5 1 1 0
Virial theorem: -V/T = 1.960980
@ MULPOP C -0.18; O 0.18;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.437676254 2.18D-01 -3.74D-02 5 1 1 0
Virial theorem: -V/T = 1.974631
@ MULPOP C -0.33; O 0.33;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.440679954 8.76D-02 -3.00D-03 5 1 1 0
Virial theorem: -V/T = 1.973468
@ MULPOP C -0.31; O 0.31;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.441065676 1.78D-02 -3.86D-04 5 1 1 0
Virial theorem: -V/T = 1.974086
@ MULPOP C -0.34; O 0.34;
-----------------------------------------------------------------------------
@ 6 -112.441089982 2.16D-03 -2.43D-05 5 1 1 0
Virial theorem: -V/T = 1.974019
@ MULPOP C -0.34; O 0.34;
-----------------------------------------------------------------------------
@ 7 -112.441090500 2.60D-04 -5.18D-07 5 1 1 0
Virial theorem: -V/T = 1.974032
@ MULPOP C -0.35; O 0.35;
-----------------------------------------------------------------------------
@ 8 -112.441090508 3.81D-05 -7.47D-09 5 1 1 0
Virial theorem: -V/T = 1.974032
@ MULPOP C -0.35; O 0.35;
-----------------------------------------------------------------------------
@ 9 -112.441090508 4.79D-06 -1.73D-10 5 1 1 0
Virial theorem: -V/T = 1.974032
@ MULPOP C -0.35; O 0.35;
-----------------------------------------------------------------------------
@ 10 -112.441090508 7.94D-07 -2.10D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.441090507703 7.94D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.63930847 -11.24608787 -1.70944740 -0.82317772 -0.50951360
0.26629974 0.35231628 0.66322837 0.82427235 0.99409820
1.18010512 1.27579992 1.85476964 2.02767814 2.49771370
2.80831216 3.18940259 3.24139591 3.38695428 3.64264201
3.83718887 6.06563103 6.27017856 6.49448684 6.77118908
2 B1 -0.79779125 0.23005779 0.45827970 0.78465195 1.18866727
1.76223611 2.37348683 2.93686057 3.34595527 3.63750813
3.90896930 4.71719600 5.59686021 6.90047145 7.73009472
8.19237024
3 B2 -0.79779125 0.23005779 0.45827970 0.78465195 1.18866727
1.76223611 2.37348683 2.93686057 3.34595527 3.63750813
3.90896930 4.71719600 5.59686021 6.90047145 7.73009472
8.19237024
4 A2 0.82427235 1.85476964 3.24139591 3.38695428 6.49448684
6.77118908
E(LUMO) : 0.23005779 au (symmetry 3)
- E(HOMO) : -0.50951360 au (symmetry 1)
------------------------------------------
gap : 0.73957139 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.364 0.073
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.441090507703
@ Nuclear repulsion: 30.000000000000
@ Electronic energy: -142.441090507703
@ Final gradient norm: 0.000000794104
Date and time (Linux) : Wed Oct 9 14:41:32 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0003 0.9967 -0.0621 -0.0234 0.0125 0.1240 -0.0067
2 C :s 0.0000 0.0020 0.5013 0.3623 0.6532 0.2974 0.2893
3 C :s 0.0002 0.0076 -0.0192 -0.0140 -0.0152 -0.3244 0.6894
4 C :s 0.0016 -0.0045 -0.1553 -0.1667 0.2789 3.6482 -2.4340
5 C :pz 0.0009 0.0252 0.5604 0.4084 -0.7339 0.1436 -0.3032
6 C :pz -0.0029 -0.0214 -0.1715 -0.1417 0.1379 0.2793 -0.4563
7 C :pz 0.0002 -0.0085 -0.1792 -0.1562 0.1249 1.6793 1.5176
8 C :dxx 0.0001 -0.0011 -0.0104 -0.0076 0.0070 -0.0447 0.1001
9 C :dyy 0.0001 -0.0011 -0.0104 -0.0076 0.0070 -0.0447 0.1001
10 C :dzz -0.0006 0.0024 0.0261 0.0158 -0.0126 -0.0362 0.0623
11 C :dxx -0.0000 0.0003 -0.0133 -0.0071 0.0029 -0.2965 0.5932
12 C :dyy -0.0000 0.0003 -0.0133 -0.0071 0.0029 -0.2965 0.5932
13 C :dzz -0.0008 -0.0000 0.0064 -0.0048 -0.0095 -0.1581 0.6906
14 C :fxxz 0.0004 0.0010 0.0023 0.0022 -0.0036 -0.0105 0.0291
15 C :fyyz 0.0004 0.0010 0.0023 0.0022 -0.0036 -0.0105 0.0291
16 C :fzzz -0.0001 0.0016 0.0083 0.0062 -0.0060 0.0071 0.0383
17 O :s 0.9954 -0.0075 -0.0521 -0.0274 0.0114 -0.0258 0.0378
18 O :s -0.0115 -0.0090 0.7152 -0.5006 -0.1459 -0.3422 0.0241
19 O :s 0.0082 0.0010 -0.0188 -0.0084 0.0040 0.2267 0.0700
20 O :s -0.0028 0.0078 -0.1711 -0.1122 -0.0609 -3.5816 -1.4644
21 O :pz -0.0078 -0.0082 -0.4122 -0.9082 0.1903 -0.1089 0.1257
22 O :pz 0.0057 0.0068 0.1472 0.1160 -0.0484 0.0364 -0.2322
23 O :pz 0.0029 0.0015 0.1413 0.1185 -0.0330 0.3385 0.0501
24 O :dxx 0.0007 0.0001 -0.0014 -0.0038 0.0016 0.0232 0.0063
25 O :dyy 0.0007 0.0001 -0.0014 -0.0038 0.0016 0.0232 0.0063
26 O :dzz 0.0018 0.0017 0.0138 0.0103 -0.0064 0.0196 -0.0017
27 O :dxx 0.0026 0.0004 -0.0115 -0.0137 0.0075 0.1988 0.0506
28 O :dyy 0.0026 0.0004 -0.0115 -0.0137 0.0075 0.1988 0.0506
29 O :dzz 0.0021 -0.0009 -0.0057 -0.0076 0.0022 0.1741 0.1211
Orbital 8 9 10 11 12 13 14
1 C :s 0.3270 -0.0000 -0.1639 0.3489 -0.3091 0.0000 -0.2395
2 C :s 1.3891 -0.0000 -0.7293 1.4037 -2.0217 0.0000 -0.5588
3 C :s 0.6666 -0.0000 0.7276 0.9813 2.0691 0.0000 -2.3650
4 C :s -1.6141 -0.0000 -2.8870 1.2367 -2.1489 0.0000 0.1561
5 C :pz 0.2388 -0.0000 -0.0938 0.4630 0.4834 -0.0000 1.3901
6 C :pz 0.0291 -0.0000 0.8345 0.3109 0.9664 0.0000 -3.4613
7 C :pz -0.4923 -0.0000 -1.7610 1.1469 0.6802 0.0000 -0.5185
8 C :dxx 0.0344 -0.0133 0.0770 0.0396 0.2452 0.0223 -0.0658
9 C :dyy 0.0344 0.0133 0.0770 0.0396 0.2452 -0.0223 -0.0658
10 C :dzz 0.0245 0.0000 0.0343 0.1784 0.2591 -0.0000 -0.3609
11 C :dxx 0.4340 0.4946 0.7259 0.9157 1.4835 -0.3070 -1.0545
12 C :dyy 0.4340 -0.4946 0.7259 0.9157 1.4835 0.3070 -1.0545
13 C :dzz 0.3011 -0.0000 -0.4071 0.0785 2.0961 0.0000 -0.2829
14 C :fxxz 0.0055 0.0205 -0.0462 -0.0685 -0.0039 0.0164 0.2518
15 C :fyyz 0.0055 -0.0205 -0.0462 -0.0685 -0.0039 -0.0164 0.2518
16 C :fzzz -0.0378 0.0000 -0.1384 -0.0392 0.0180 -0.0000 0.3129
17 O :s 0.0907 0.0000 0.0595 0.3005 -0.0533 -0.0000 -0.1980
18 O :s 0.1472 0.0000 -0.1752 1.2582 -0.1388 -0.0000 -0.9701
19 O :s -0.1192 -0.0000 -0.2910 1.3838 -0.0843 0.0000 -0.8384
20 O :s -0.5199 0.0000 4.1958 -11.3557 -3.9662 -0.0000 7.5711
21 O :pz -0.1758 0.0000 0.1099 0.4199 -0.0722 -0.0000 -0.0647
22 O :pz -0.8860 -0.0000 -0.0790 -0.3804 0.1170 0.0000 0.5624
23 O :pz 2.4261 -0.0000 0.5612 2.5454 1.2568 0.0000 -3.1940
24 O :dxx -0.0269 0.0103 -0.0321 0.1070 0.0010 -0.0055 -0.0816
25 O :dyy -0.0269 -0.0103 -0.0321 0.1070 0.0010 0.0055 -0.0816
26 O :dzz -0.0047 0.0000 -0.0416 0.0839 -0.0185 -0.0000 0.0099
27 O :dxx -0.0955 0.0214 -0.2545 1.0796 -0.0605 0.5545 -0.9003
28 O :dyy -0.0955 -0.0214 -0.2545 1.0796 -0.0605 -0.5545 -0.9003
29 O :dzz -0.2104 -0.0000 -0.4410 1.0995 -0.0684 0.0000 0.3537
30 O :fxxz 0.0533 0.0026 -0.0168 0.0203 -0.0072 -0.0064 -0.0188
31 O :fyyz 0.0533 -0.0026 -0.0168 0.0203 -0.0072 0.0064 -0.0188
32 O :fzzz 0.0746 0.0000 0.0188 0.0595 -0.0066 0.0000 -0.1435
Orbital 15
1 C :s -0.6372
2 C :s -2.7129
3 C :s -1.8658
4 C :s 1.1343
5 C :pz 0.0555
6 C :pz -3.2665
7 C :pz -0.5580
8 C :dxx -0.2585
9 C :dyy -0.2585
10 C :dzz 0.0731
11 C :dxx -0.5284
12 C :dyy -0.5284
13 C :dzz -1.4705
14 C :fxxz -0.0664
15 C :fyyz -0.0664
16 C :fzzz 0.0896
17 O :s 0.0377
18 O :s 0.1572
19 O :s 0.4808
20 O :s 4.4883
21 O :pz -1.5809
22 O :pz 1.0801
23 O :pz -1.6092
24 O :dxx 0.0441
25 O :dyy 0.0441
26 O :dzz 0.0408
27 O :dxx 0.3383
28 O :dyy 0.3383
29 O :dzz 0.7874
30 O :fxxz -0.0973
31 O :fyyz -0.0973
32 O :fzzz -0.1468
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.5879 -0.4369 0.3239 0.2683 -0.3492 -3.5762 2.5491
2 C :px -0.0993 0.3661 1.7853 -0.4015 -0.7269 7.1862 -1.7790
3 C :px -0.1533 -1.1990 -0.7399 -1.5039 -0.3754 0.7206 0.0149
4 C :dxz 0.0457 0.0262 0.0657 -0.1141 -0.0764 0.2710 -0.0039
5 C :dxz 0.0392 -0.0826 0.0918 -0.9356 -1.8531 1.0021 1.2609
6 C :fxxx -0.0003 -0.0342 -0.1132 0.0137 0.0152 -0.4652 0.1976
7 C :fxyy -0.0003 -0.0342 -0.1132 0.0137 0.0152 -0.4652 0.1976
8 C :fxzz 0.0114 -0.0400 -0.0774 -0.1148 -0.1339 -0.2285 0.4203
9 O :px 0.8192 0.4706 -0.1657 -0.4282 0.0361 -0.0205 -0.5538
10 O :px -0.0489 -0.0997 0.0317 -0.5161 1.7179 -0.8071 0.0519
11 O :px -0.0939 0.5956 -0.7960 2.6336 0.9492 -1.2017 -1.4345
12 O :dxz -0.0215 0.0055 -0.0225 0.0181 0.0160 0.0397 0.0071
13 O :dxz -0.0249 -0.0276 0.0748 -0.3615 -0.2709 0.9718 1.6219
14 O :fxxx 0.0013 0.0104 -0.0086 0.0494 -0.0864 0.0281 -0.0526
15 O :fxyy 0.0013 0.0104 -0.0086 0.0494 -0.0864 0.0281 -0.0526
16 O :fxzz 0.0075 0.0102 -0.0304 0.0812 -0.0590 -0.1228 -0.0661
Orbital 8 9 10 11
1 C :px -0.0000 -0.1446 0.0330 -0.7322
2 C :px 0.0000 0.1105 -2.7062 6.2438
3 C :px 0.0000 -0.2492 0.0074 -0.4596
4 C :dxz 0.0000 0.4693 -0.4689 0.1346
5 C :dxz 0.0000 -1.1862 -0.0895 0.6075
6 C :fxxx -0.2016 0.0274 0.5210 -0.8076
7 C :fxyy 0.6048 0.0274 0.5210 -0.8076
8 C :fxzz -0.0000 -0.8482 -0.0904 -0.6902
9 O :px -0.0000 -1.1043 2.9929 2.5656
10 O :px 0.0000 2.6809 -4.0126 -4.3606
11 O :px -0.0000 0.7318 -0.1555 -0.8202
12 O :dxz 0.0000 -0.0787 0.0183 0.0049
13 O :dxz -0.0000 -0.1740 -0.1904 0.4332
14 O :fxxx -0.0101 -0.1149 0.3009 0.2647
15 O :fxyy 0.0303 -0.1149 0.3009 0.2647
16 O :fxzz -0.0000 -0.0372 0.4463 0.2476
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.5879 -0.4369 0.3239 0.2683 -0.3492 -3.5762 2.5491
2 C :py -0.0993 0.3661 1.7853 -0.4015 -0.7269 7.1862 -1.7790
3 C :py -0.1533 -1.1990 -0.7399 -1.5039 -0.3754 0.7206 0.0149
4 C :dyz 0.0457 0.0262 0.0657 -0.1141 -0.0764 0.2710 -0.0039
5 C :dyz 0.0392 -0.0826 0.0918 -0.9356 -1.8531 1.0021 1.2609
6 C :fxxy -0.0003 -0.0342 -0.1132 0.0137 0.0152 -0.4652 0.1976
7 C :fyyy -0.0003 -0.0342 -0.1132 0.0137 0.0152 -0.4652 0.1976
8 C :fyzz 0.0114 -0.0400 -0.0774 -0.1148 -0.1339 -0.2285 0.4203
9 O :py 0.8192 0.4706 -0.1657 -0.4282 0.0361 -0.0205 -0.5538
10 O :py -0.0489 -0.0997 0.0317 -0.5161 1.7179 -0.8071 0.0519
11 O :py -0.0939 0.5956 -0.7960 2.6336 0.9492 -1.2017 -1.4345
12 O :dyz -0.0215 0.0055 -0.0225 0.0181 0.0160 0.0397 0.0071
13 O :dyz -0.0249 -0.0276 0.0748 -0.3615 -0.2709 0.9718 1.6219
14 O :fxxy 0.0013 0.0104 -0.0086 0.0494 -0.0864 0.0281 -0.0526
15 O :fyyy 0.0013 0.0104 -0.0086 0.0494 -0.0864 0.0281 -0.0526
16 O :fyzz 0.0075 0.0102 -0.0304 0.0812 -0.0590 -0.1228 -0.0661
Orbital 8 9 10 11
1 C :py -0.0000 -0.1446 0.0330 -0.7322
2 C :py 0.0000 0.1105 -2.7062 6.2438
3 C :py 0.0000 -0.2492 0.0074 -0.4596
4 C :dyz 0.0000 0.4693 -0.4689 0.1346
5 C :dyz 0.0000 -1.1862 -0.0895 0.6075
6 C :fxxy 0.6048 0.0274 0.5210 -0.8076
7 C :fyyy -0.2016 0.0274 0.5210 -0.8076
8 C :fyzz -0.0000 -0.8482 -0.0904 -0.6902
9 O :py 0.0000 -1.1043 2.9929 2.5656
10 O :py -0.0000 2.6809 -4.0126 -4.3606
11 O :py -0.0000 0.7318 -0.1555 -0.8202
12 O :dyz 0.0000 -0.0787 0.0183 0.0049
13 O :dyz 0.0000 -0.1740 -0.1904 0.4332
14 O :fxxy 0.0303 -0.1149 0.3009 0.2647
15 O :fyyy -0.0101 -0.1149 0.3009 0.2647
16 O :fyzz -0.0000 -0.0372 0.4463 0.2476
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0266 0.0446 -1.0949 -0.3169 0.5521 -0.2413
2 C :dxy 0.9891 -0.6141 0.6031 -0.2329 0.0377 -0.2694
3 C :fxyz 0.0411 0.0329 0.3152 -1.2223 0.6405 -0.3815
4 O :dxy 0.0205 -0.0109 -0.0344 -0.0396 -0.5724 -1.0337
5 O :dxy 0.0429 1.1091 -0.0738 0.9084 -0.2240 0.9245
6 O :fxyz 0.0052 -0.0128 0.1101 -0.0201 1.0771 -0.6538
Total CPU time used in SIRIUS : 0.41 seconds
Total wall time used in SIRIUS : 0.08 seconds
Date and time (Linux) : Wed Oct 9 14:41:32 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -112.7946294382786760
Iter. 1: Coupled cluster CC2 energy : -112.7945670589681555
Iter. 2: Coupled cluster CC2 energy : -112.7967509780216488
Iter. 3: Coupled cluster CC2 energy : -112.7970429939382768
Iter. 4: Coupled cluster CC2 energy : -112.7969759629061599
Iter. 5: Coupled cluster CC2 energy : -112.7969752505971996
Iter. 6: Coupled cluster CC2 energy : -112.7969768810534248
Iter. 7: Coupled cluster CC2 energy : -112.7969768283958985
Iter. 8: Coupled cluster CC2 energy : -112.7969767744880301
Iter. 9: Coupled cluster CC2 energy : -112.7969767765891049
CC2 energy converged to within 0.10D-07 is -112.796976776589
Final 2-norm of the CC vector function: 3.43375476D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4410905077
Total MP2 energy: -112.7946294383
Total CC2 energy: -112.7969767766
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4973551619 13.5337223989
2 0.5810584645 15.8114051270
3 0.6488019056 17.6547979281
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.299621614701820
@@ 1 2 -112.215918312050562
@@ 1 3 -112.148174871036503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6696 %
Double Excitation Contribution : 3.3304 %
||T1||/||T2|| : 5.3876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.971885 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.063897 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.071249 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.065676 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.065676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196641
Printed all double excitations greater than 0.036499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8111 %
Double Excitation Contribution : 2.1889 %
||T1||/||T2|| : 6.6847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.967080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.030826 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.083536 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.038818 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.038818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197799
Printed all double excitations greater than 0.029590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4092 %
Double Excitation Contribution : 2.5908 %
||T1||/||T2|| : 6.1318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.646576 |
| 2 2 | 2 1 | 137 | | 0.235394 |
| 3 3 | 1 1 | 151 | | 0.646580 |
| 3 3 | 2 1 | 152 | | -0.235393 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.039936 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.039940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.032192
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4668376883 12.7032997011
2 0.5122788939 13.9398178041
3 0.5806806124 15.8011232485
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.330139088250533
@@ 1 2 -112.284697882708031
@@ 1 3 -112.216296164143344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1974 %
Double Excitation Contribution (+/-): 0.2093 % / 0.5933 %
||T1||/||T2|| : 11.1172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.939581 |
| 1 1 | 2 5 | 110 | | -0.292208 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.027992 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.019622 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (+) 9425 | 0.019747 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.029446 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (+) 11585 | 0.019747 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.029447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4868 %
Double Excitation Contribution (+/-): 0.1133 % / 0.3999 %
||T1||/||T2|| : 13.9238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.296052 |
| 1 1 | 2 5 | 110 | | 0.936213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031024 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.020148 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.018330 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.018330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3072 %
Double Excitation Contribution (+/-): 0.2694 % / 0.4234 %
||T1||/||T2|| : 11.9729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.613804 |
| 2 2 | 2 1 | 137 | | -0.278967 |
| 3 3 | 1 1 | 151 | | 0.613767 |
| 3 3 | 2 1 | 152 | | -0.278958 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.024858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016646
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4266658111 11.6101673158
2 0.6050860297 16.4652284336
3 0.6435886030 17.5129367482
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.370310965463290
@@ 2 2 -112.191890746913245
@@ 2 3 -112.153388173634369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7403 %
Double Excitation Contribution : 3.2597 %
||T1||/||T2|| : 5.4477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.953430 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058200 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.064946 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.043950 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.041484 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.042583 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.045680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.196713
Printed all double excitations greater than 0.036110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3189 %
Double Excitation Contribution : 2.6811 %
||T1||/||T2|| : 6.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.198468 |
| 2 1 | 2 5 | 62 | | 0.936635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.047383 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.068237 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.038227 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.035953 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.044835 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.035141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.032748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4187 %
Double Excitation Contribution : 4.5813 %
||T1||/||T2|| : 4.5637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.905667 |
| 2 1 | 2 4 | 47 | | -0.245210 |
| 2 1 | 2 5 | 62 | | -0.203420 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.088836 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.049292 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074035 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.048015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195365
Printed all double excitations greater than 0.042808
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3370722699 9.1722030439
2 0.5726080012 15.5814563219
3 0.6012024400 16.3595505837
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.459904506647121
@@ 2 2 -112.224368775406049
@@ 2 3 -112.195774336556980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4591 %
Double Excitation Contribution (+/-): 0.1257 % / 0.4152 %
||T1||/||T2|| : 13.5605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.907088 |
| 2 1 | 2 5 | 62 | | -0.372990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016555 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021305 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.018232 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.014998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3040 %
Double Excitation Contribution (+/-): 0.1673 % / 0.5287 %
||T1||/||T2|| : 11.9447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.383894 |
| 2 1 | 2 5 | 62 | | 0.903666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.022841 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.023023 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.017108 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (+) 10037 | 0.017932 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.022874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6348 %
Double Excitation Contribution (+/-): 0.4058 % / 0.9594 %
||T1||/||T2|| : 8.4999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.898402 |
| 2 1 | 2 4 | 47 | | -0.367293 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029591 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.028118 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.034804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023368
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4266658111 11.6101673158
2 0.6050860297 16.4652284336
3 0.6435886030 17.5129367482
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.370310965463275
@@ 3 2 -112.191890746913231
@@ 3 3 -112.153388173634383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7403 %
Double Excitation Contribution : 3.2597 %
||T1||/||T2|| : 5.4477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.953430 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058200 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.064946 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.042583 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.045680 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.041484 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.043950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.196713
Printed all double excitations greater than 0.036110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3189 %
Double Excitation Contribution : 2.6811 %
||T1||/||T2|| : 6.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.198468 |
| 3 1 | 2 5 | 62 | | 0.936635 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.047383 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.068237 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.038227 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.035953 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.035141 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.044835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.032748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4187 %
Double Excitation Contribution : 4.5813 %
||T1||/||T2|| : 4.5637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.905667 |
| 3 1 | 2 4 | 47 | | -0.245210 |
| 3 1 | 2 5 | 62 | | -0.203420 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074035 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.048015 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.088836 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.049292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195365
Printed all double excitations greater than 0.042808
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3370722699 9.1722030439
2 0.5726080012 15.5814563219
3 0.6012024400 16.3595505837
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.459904506647121
@@ 3 2 -112.224368775406035
@@ 3 3 -112.195774336556980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4591 %
Double Excitation Contribution (+/-): 0.1257 % / 0.4152 %
||T1||/||T2|| : 13.5605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.907088 |
| 3 1 | 2 5 | 62 | | -0.372990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016555 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021305 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.014998 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.018232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3040 %
Double Excitation Contribution (+/-): 0.1673 % / 0.5287 %
||T1||/||T2|| : 11.9447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.383894 |
| 3 1 | 2 5 | 62 | | 0.903666 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (+) 10052 | 0.017932 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.022874 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.022841 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.023023 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.017108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6348 %
Double Excitation Contribution (+/-): 0.4058 % / 0.9594 %
||T1||/||T2|| : 8.4999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.898402 |
| 3 1 | 2 4 | 47 | | -0.367293 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.034804 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029591 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.028118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023368
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6407901761 17.4367876798
2 0.6488017740 17.6547943497
3 0.8545367564 23.2531280008
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.156186600488311
@@ 4 2 -112.148175002543454
@@ 4 3 -111.942440020156141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3573 %
Double Excitation Contribution : 2.6427 %
||T1||/||T2|| : 6.0696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.639015 |
| 2 3 | 2 1 | 47 | | 0.248186 |
| 3 2 | 1 1 | 31 | | 0.639034 |
| 3 2 | 2 1 | 32 | | -0.248193 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.035248 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.035248 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.035248 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.035248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9518 %
Double Excitation Contribution : 3.0482 %
||T1||/||T2|| : 5.6397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.645062 |
| 2 3 | 2 1 | 47 | | -0.234842 |
| 3 2 | 1 1 | 31 | | 0.645056 |
| 3 2 | 2 1 | 32 | | -0.234840 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.035243 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.037729 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.037730 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.041958 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.041958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196928
Printed all double excitations greater than 0.034918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3898 %
Double Excitation Contribution : 3.6102 %
||T1||/||T2|| : 5.1671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.232788 |
| 2 3 | 2 1 | 47 | | 0.649812 |
| 3 2 | 1 1 | 31 | | 0.232790 |
| 3 2 | 2 1 | 32 | | 0.649819 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.040368 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.040367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196357
Printed all double excitations greater than 0.038001
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6117427925 16.6463681643
2 0.6402135724 17.4210974958
3 0.8428579067 22.9353303344
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.185233984093131
@@ 4 2 -112.156763204158707
@@ 4 3 -111.954118869858931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2507 %
Double Excitation Contribution (+/-): 0.1956 % / 0.5537 %
||T1||/||T2|| : 11.5091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.630079 |
| 2 3 | 2 1 | 47 | | -0.269369 |
| 3 2 | 1 1 | 31 | | 0.630055 |
| 3 2 | 2 1 | 32 | | -0.269357 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.004389 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.004389 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | -0.004067 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.004089 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | -0.004317 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.004343 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005268 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005722 |
| 1 2 3 1 | 23 1 1 4 | 104 46 | (-) 4964 | 0.003489 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.007452 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.003726 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.005269 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.007452 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.003726 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005722 |
| 3 1 1 2 | 1 2 4 1 | 46 77 | (-) 8254 | -0.003489 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | -0.004067 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.004088 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | 0.004317 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.004343 |
| 4 1 2 2 | 5 10 1 1 | 80 85 | (-) 9152 | -0.003692 |
| 4 1 2 2 | 4 11 1 1 | 79 86 | (-) 9259 | -0.003692 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | -0.005128 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.004789 |
| 4 1 1 1 | 1 4 1 4 | 1 85 | (+) 16705 | 0.003750 |
| 4 1 1 1 | 1 4 1 4 | 1 85 | (-) 16705 | -0.003769 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.003853 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.006313 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.008276 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.003807 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.004800 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.007103 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.006228 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.004037 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.004930 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004005 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.013962 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.011021 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.011097 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.007218 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.004176 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.003490 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.005545 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (+) 16892 | -0.003531 |
| 4 1 1 1 | 1 13 1 4 | 1 94 | (-) 17245 | 0.003971 |
| 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004876 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.006522 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006156 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.008121 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.009754 |
| 4 1 1 1 | 4 18 3 5 | 16 126 | (+) 19180 | 0.003750 |
| 4 1 1 1 | 4 18 3 5 | 16 126 | (-) 19180 | -0.003769 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.013961 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011097 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.016050 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.013415 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004028 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.004176 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.003490 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.005545 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (+) 19367 | -0.003531 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.005614 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | -0.003794 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.004638 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004602 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.007219 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004876 |
| 4 1 1 1 | 5 27 3 5 | 17 135 | (+) 19721 | 0.003492 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.005614 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | -0.003794 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.004637 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | -0.005128 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.004790 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.003854 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.006314 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.008277 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.003807 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.004800 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | 0.007103 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.006228 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.004037 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.004931 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004005 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.011021 |
| 3 1 2 1 | 1 27 1 5 | 31 135 | (-) 19735 | 0.003971 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.006522 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006156 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.008121 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.009754 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.016050 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.013414 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.004028 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.004875 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.005183 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.004246 |
| 2 1 3 1 | 4 7 1 4 | 49 88 | (+) 16933 | -0.003491 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004602 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.004875 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.005183 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.004246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.003462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0492 %
Double Excitation Contribution (+/-): 0.2315 % / 0.7194 %
||T1||/||T2|| : 10.2064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.644699 |
| 2 3 | 2 1 | 47 | | 0.249617 |
| 3 2 | 1 1 | 31 | | 0.644705 |
| 3 2 | 2 1 | 32 | | -0.249618 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.019897 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.019897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9007 %
Double Excitation Contribution (+/-): 0.2794 % / 0.8199 %
||T1||/||T2|| : 9.4850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.272746 |
| 2 3 | 2 1 | 47 | | 0.644956 |
| 3 2 | 1 1 | 31 | | 0.272725 |
| 3 2 | 2 1 | 32 | | 0.644903 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 4 3 | 46 32 | (-) 3394 | 0.004239 |
| 3 2 1 1 | 1 2 5 3 | 61 32 | (-) 3409 | 0.004963 |
| 3 2 1 1 | 2 1 3 4 | 32 46 | (-) 4892 | -0.004240 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4907 | 0.006186 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 5014 | -0.006186 |
| 3 2 1 1 | 2 1 3 5 | 32 61 | (+) 6512 | -0.004241 |
| 3 2 1 1 | 2 1 3 5 | 32 61 | (-) 6512 | -0.004964 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.011640 |
| 3 2 1 1 | 1 2 3 5 | 31 62 | (+) 6619 | 0.004240 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.011637 |
| 4 2 2 1 | 4 2 1 3 | 79 32 | (-) 3427 | -0.004295 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.009212 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | 0.007177 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.005353 |
| 1 2 3 1 | 2 2 1 3 | 83 32 | (-) 3431 | -0.004811 |
| 1 2 3 1 | 22 2 1 3 | 103 32 | (-) 3451 | -0.005322 |
| 1 2 3 1 | 23 2 1 3 | 104 32 | (-) 3452 | -0.005596 |
| 3 1 1 2 | 2 1 3 1 | 32 76 | (-) 8132 | 0.005323 |
| 3 1 1 2 | 2 2 3 1 | 32 77 | (-) 8240 | 0.005597 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.009212 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | -0.007177 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.005353 |
| 3 1 1 2 | 2 10 3 1 | 32 85 | (-) 9104 | -0.004296 |
| 3 1 1 2 | 2 14 3 1 | 32 89 | (-) 9536 | -0.004812 |
| 4 1 2 2 | 4 7 1 1 | 79 82 | (-) 8827 | -0.004643 |
| 4 1 2 2 | 1 10 1 1 | 76 85 | (+) 9148 | -0.005894 |
| 4 1 2 2 | 1 10 1 1 | 76 85 | (-) 9148 | -0.004643 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004960 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.006200 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.015236 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.004199 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.007170 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.010738 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | -0.011941 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.011117 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.007929 |
| 4 1 1 1 | 2 6 3 4 | 14 87 | (+) 16838 | -0.005507 |
| 4 1 1 1 | 2 6 3 4 | 14 87 | (-) 16838 | 0.005714 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.008029 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.006146 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.005587 |
| 4 1 1 1 | 4 7 2 4 | 10 88 | (+) 16894 | -0.004248 |
| 4 1 1 1 | 4 10 3 4 | 16 91 | (-) 17080 | -0.004250 |
| 4 1 1 1 | 2 15 4 4 | 20 96 | (+) 17384 | 0.004492 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.007747 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006269 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.007872 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.008636 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.010740 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.007929 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.011344 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.009101 |
| 4 1 1 1 | 5 20 5 5 | 29 128 | (+) 19313 | -0.005508 |
| 4 1 1 1 | 5 20 5 5 | 29 128 | (-) 19313 | 0.005715 |
| 4 1 1 1 | 1 21 1 5 | 1 129 | (+) 19345 | 0.004758 |
| 4 1 1 1 | 1 21 1 5 | 1 129 | (-) 19345 | -0.005766 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.008030 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.006147 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.005588 |
| 4 1 1 1 | 1 21 5 5 | 25 129 | (+) 19369 | -0.004248 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.018997 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.015897 |
| 4 1 1 1 | 4 22 1 5 | 4 130 | (-) 19408 | -0.004410 |
| 4 1 1 1 | 6 22 1 5 | 6 130 | (-) 19410 | 0.004733 |
| 3 1 2 1 | 7 6 1 4 | 37 87 | (-) 16861 | -0.008953 |
| 3 1 2 1 | 9 6 1 4 | 39 87 | (+) 16863 | 0.010931 |
| 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | -0.013431 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.018995 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.015895 |
| 3 1 2 1 | 4 7 1 4 | 34 88 | (-) 16918 | -0.004409 |
| 3 1 2 1 | 6 7 1 4 | 36 88 | (-) 16920 | 0.004732 |
| 3 1 2 1 | 1 10 1 4 | 31 91 | (-) 17095 | -0.004975 |
| 3 1 2 1 | 2 10 1 4 | 32 91 | (-) 17096 | 0.004266 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004960 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.006200 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.015236 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.004199 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.007171 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.011117 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (-) 19555 | -0.004975 |
| 3 1 2 1 | 2 24 1 5 | 32 132 | (+) 19556 | 0.008322 |
| 3 1 2 1 | 2 24 1 5 | 32 132 | (-) 19556 | 0.004267 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.007746 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006268 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.007872 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.008636 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.011341 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.009101 |
| 2 1 3 1 | 1 6 1 4 | 46 87 | (+) 16870 | 0.004758 |
| 2 1 3 1 | 1 6 1 4 | 46 87 | (-) 16870 | -0.005766 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.017152 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (+) 16932 | -0.008322 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.014732 |
| 2 1 3 1 | 4 7 1 4 | 49 88 | (-) 16933 | -0.005251 |
| 2 1 3 1 | 5 7 1 4 | 50 88 | (+) 16934 | -0.006045 |
| 2 1 3 1 | 7 20 1 5 | 52 128 | (-) 19336 | -0.008953 |
| 2 1 3 1 | 9 20 1 5 | 54 128 | (+) 19338 | 0.010931 |
| 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | -0.013432 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | 0.011942 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.017153 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.014734 |
| 2 1 3 1 | 4 21 1 5 | 49 129 | (-) 19393 | -0.005252 |
| 2 1 3 1 | 1 24 1 5 | 46 132 | (-) 19570 | -0.004250 |
| 4 2 1 2 | 2 3 1 1 | 2 138 | (+) 19886 | 0.006046 |
| 3 2 2 2 | 5 2 1 1 | 35 137 | (+) 19859 | 0.004493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.004194
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -112.7969767765891049
Iter. 1: Coupled cluster CCSD energy : -112.8003730413271057
Iter. 2: Coupled cluster CCSD energy : -112.8056784247439737
Iter. 3: Coupled cluster CCSD energy : -112.8056984243159064
Iter. 4: Coupled cluster CCSD energy : -112.8056876240912345
Iter. 5: Coupled cluster CCSD energy : -112.8056977160020438
Iter. 6: Coupled cluster CCSD energy : -112.8056963468286682
Iter. 7: Coupled cluster CCSD energy : -112.8056962961649958
Iter. 8: Coupled cluster CCSD energy : -112.8056962411867659
Iter. 9: Coupled cluster CCSD energy : -112.8056962118307638
Iter. 10: Coupled cluster CCSD energy : -112.8056962032440822
CCSD energy converged to within 0.10D-07 is -112.805696203244
Final 2-norm of the CC vector function: 2.82245685D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4410905077
Total RSTAR energy: -112.7969767766
Total CCSD energy: -112.8056962032
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4951257645 13.4730574090
2 0.5756285797 15.6636504456
3 0.6388066706 17.3828137495
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.310570438783074
@@ 1 2 -112.230067623501625
@@ 1 3 -112.166889532646579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1879 %
Double Excitation Contribution : 4.8121 %
||T1||/||T2|| : 4.4476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.964495 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.067400 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.085171 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.047224 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.076919 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.076919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195129
Printed all double excitations greater than 0.043873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1885 %
Double Excitation Contribution : 3.8115 %
||T1||/||T2|| : 5.0236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.958789 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.044470 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.109712 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.042177 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.042388 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.042389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196151
Printed all double excitations greater than 0.039046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2004 %
Double Excitation Contribution : 4.7996 %
||T1||/||T2|| : 4.4537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.633689 |
| 2 2 | 2 1 | 137 | | 0.244700 |
| 3 3 | 1 1 | 151 | | 0.633689 |
| 3 3 | 2 1 | 152 | | -0.244700 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.051453 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.061022 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.051453 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.061022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195141
Printed all double excitations greater than 0.043816
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4657426445 12.6735020435
2 0.5117358516 13.9250408729
3 0.5741335780 15.6229693791
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.339953558705375
@@ 1 2 -112.293960351607922
@@ 1 3 -112.231562625231518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8966 %
Double Excitation Contribution (+/-): 0.1991 % / 0.9043 %
||T1||/||T2|| : 9.4674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.943122 |
| 1 1 | 2 5 | 110 | | -0.275730 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.033233 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.023347 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.036047 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.036047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2473 %
Double Excitation Contribution (+/-): 0.1050 % / 0.6477 %
||T1||/||T2|| : 11.4827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.280784 |
| 1 1 | 2 5 | 110 | | 0.939096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038662 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.024757 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.022657 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.022657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1484 %
Double Excitation Contribution (+/-): 0.2814 % / 0.5703 %
||T1||/||T2|| : 10.7898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.610292 |
| 2 2 | 2 1 | 137 | | -0.281940 |
| 3 3 | 1 1 | 151 | | 0.610272 |
| 3 3 | 2 1 | 152 | | -0.281931 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.024347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018457
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4226536306 11.5009903305
2 0.6026141143 16.3979641959
3 0.6464086448 17.5896739890
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.383042572626962
@@ 2 2 -112.203082088894661
@@ 2 3 -112.159287558491542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9989 %
Double Excitation Contribution : 5.0011 %
||T1||/||T2|| : 4.3584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.945705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.067933 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.082656 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.051713 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.052874 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.062876 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.056857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.194935
Printed all double excitations greater than 0.044726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8850 %
Double Excitation Contribution : 4.1150 %
||T1||/||T2|| : 4.8272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.933475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.048839 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.096293 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.044249 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.049865 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.057892 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.042532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5271 %
Double Excitation Contribution : 5.4729 %
||T1||/||T2|| : 4.1559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.895671 |
| 2 1 | 2 4 | 47 | | -0.266804 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.091644 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.048250 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.067777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.194450
Printed all double excitations greater than 0.046788
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3365101126 9.1569059633
2 0.5692522698 15.4901422246
3 0.6027953139 16.4028948873
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.469186090688694
@@ 2 2 -112.236443933492168
@@ 2 3 -112.202900889315160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2275 %
Double Excitation Contribution (+/-): 0.1186 % / 0.6539 %
||T1||/||T2|| : 11.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.906613 |
| 2 1 | 2 5 | 62 | | -0.371073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022237 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028637 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.019004 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.023349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9074 %
Double Excitation Contribution (+/-): 0.1673 % / 0.9253 %
||T1||/||T2|| : 9.5144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.381817 |
| 2 1 | 2 5 | 62 | | 0.904269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.031326 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033301 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022587 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.034731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5634 %
Double Excitation Contribution (+/-): 0.3190 % / 1.1176 %
||T1||/||T2|| : 8.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.890178 |
| 2 1 | 2 4 | 47 | | -0.381969 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.026198 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.034156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023972
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4226536306 11.5009903305
2 0.6026141143 16.3979641959
3 0.6464086448 17.5896739890
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.383042572626977
@@ 3 2 -112.203082088894632
@@ 3 3 -112.159287558491528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9989 %
Double Excitation Contribution : 5.0011 %
||T1||/||T2|| : 4.3584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.945705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.067933 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.082656 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.062876 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.056857 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.052874 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.051713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.194935
Printed all double excitations greater than 0.044726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8850 %
Double Excitation Contribution : 4.1150 %
||T1||/||T2|| : 4.8272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.933475 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.048839 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.096293 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.044249 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.049865 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.042532 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.057892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5271 %
Double Excitation Contribution : 5.4729 %
||T1||/||T2|| : 4.1559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.895671 |
| 3 1 | 2 4 | 47 | | -0.266804 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.067777 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.091644 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.048250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.194450
Printed all double excitations greater than 0.046788
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3365101126 9.1569059633
2 0.5692522698 15.4901422246
3 0.6027953139 16.4028948873
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.469186090688694
@@ 3 2 -112.236443933492140
@@ 3 3 -112.202900889315146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2275 %
Double Excitation Contribution (+/-): 0.1186 % / 0.6539 %
||T1||/||T2|| : 11.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.906613 |
| 3 1 | 2 5 | 62 | | -0.371073 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022237 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028637 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.019004 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.023349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9074 %
Double Excitation Contribution (+/-): 0.1673 % / 0.9253 %
||T1||/||T2|| : 9.5144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.381817 |
| 3 1 | 2 5 | 62 | | 0.904269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.034731 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.031326 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033301 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5634 %
Double Excitation Contribution (+/-): 0.3190 % / 1.1176 %
||T1||/||T2|| : 8.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.890178 |
| 3 1 | 2 4 | 47 | | -0.381969 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.034156 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.026198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023972
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6359983268 17.3063948271
2 0.6388066002 17.3828118352
3 0.8465968386 23.0370718462
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.169697876456553
@@ 4 2 -112.166889602994658
@@ 4 3 -111.959099364639485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5149 %
Double Excitation Contribution : 3.4851 %
||T1||/||T2|| : 5.2625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.632772 |
| 2 3 | 2 1 | 47 | | 0.254083 |
| 3 2 | 1 1 | 31 | | 0.632772 |
| 3 2 | 2 1 | 32 | | -0.254083 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | 3287 | 0.009573 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | 3303 | 0.007590 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | 4999 | -0.009573 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.017703 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.010463 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.017703 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | 6727 | -0.007590 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.010463 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | 3319 | 0.011801 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | 0.023644 |
| 4 2 2 1 | 6 1 1 5 | 81 61 | 6561 | -0.007746 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | -0.013354 |
| 4 2 2 1 | 4 3 1 5 | 79 63 | 6775 | -0.009102 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | 3323 | 0.012962 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | 3343 | 0.011801 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | 0.012962 |
| 1 2 3 1 | 2 1 1 4 | 83 46 | 4943 | -0.008870 |
| 1 2 3 1 | 23 1 1 4 | 104 46 | 4964 | -0.008870 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | 0.023644 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | -0.013354 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | 6799 | -0.009102 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | 8131 | -0.011801 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | -0.023644 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | 0.013354 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | 8163 | 0.009102 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | -0.012962 |
| 3 1 1 2 | 1 2 4 1 | 46 77 | 8254 | 0.008870 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | 9103 | 0.011801 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | 0.023644 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | -0.013354 |
| 3 1 1 2 | 3 10 5 1 | 63 85 | 9135 | -0.009102 |
| 3 1 1 2 | 1 12 5 1 | 61 87 | 9349 | 0.007746 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | 9535 | 0.012962 |
| 3 1 1 2 | 1 14 4 1 | 46 89 | 9550 | -0.008870 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | -0.016574 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | 15761 | 0.008481 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | 16673 | -0.009206 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.007957 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.020985 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.008446 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | 0.016574 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | 16727 | 0.015006 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | -0.012621 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | 16732 | -0.009147 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.037044 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | 16766 | -0.008484 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | -0.023917 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | -0.012565 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | 0.013888 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | -0.008481 |
| 4 1 1 1 | 4 7 2 4 | 10 88 | 16894 | -0.007628 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | -0.011969 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | -0.018465 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.037044 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | 19226 | 0.008484 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | 0.023917 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.037044 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | 0.029532 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | 19245 | 0.010478 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | 0.012565 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | -0.013889 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | -0.008481 |
| 4 1 1 1 | 1 21 5 5 | 25 129 | 19369 | 0.007628 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.015773 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | -0.012785 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | -0.013224 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | 19528 | 0.007841 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | 19529 | -0.009855 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | 0.016574 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | 15776 | -0.008481 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.015773 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | 0.012785 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | 0.013224 |
| 3 1 2 1 | 2 10 1 4 | 32 91 | 17096 | 0.009671 |
| 3 1 2 1 | 8 12 1 4 | 38 93 | 17222 | -0.007500 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | 19148 | 0.009206 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.007957 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.020985 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.008446 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | 0.016574 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | 19202 | -0.015006 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | 0.012621 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | 19207 | 0.009147 |
| 3 1 2 1 | 2 24 1 5 | 32 132 | 19556 | -0.009671 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | 0.011969 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | 0.018465 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.037044 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | -0.029532 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | 16755 | -0.010478 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.012763 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | 0.012785 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | 0.009020 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | 17053 | -0.007841 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | 17054 | 0.009855 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.012763 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | -0.012785 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | -0.009020 |
| 2 1 3 1 | 8 26 1 5 | 53 134 | 19697 | 0.007500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196484
Printed all double excitations greater than 0.007467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2016 %
Double Excitation Contribution : 5.7984 %
||T1||/||T2|| : 4.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.630349 |
| 2 3 | 2 1 | 47 | | -0.243436 |
| 3 2 | 1 1 | 31 | | 0.630349 |
| 3 2 | 2 1 | 32 | | -0.243436 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.102359 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.060704 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.060704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194115
Printed all double excitations greater than 0.048160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2038 %
Double Excitation Contribution : 5.7962 %
||T1||/||T2|| : 4.0315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.247603 |
| 2 3 | 2 1 | 47 | | 0.633268 |
| 3 2 | 1 1 | 31 | | 0.247614 |
| 3 2 | 2 1 | 32 | | 0.633296 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.078224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.194117
Printed all double excitations greater than 0.048151
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6065588279 16.5053053112
2 0.6295663920 17.1313729794
3 0.8357048403 22.7406854951
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.199137375371734
@@ 4 2 -112.176129811205513
@@ 4 3 -111.969991362961025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0877 %
Double Excitation Contribution (+/-): 0.1729 % / 0.7394 %
||T1||/||T2|| : 10.4219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.626718 |
| 2 3 | 2 1 | 47 | | -0.274089 |
| 3 2 | 1 1 | 31 | | 0.626719 |
| 3 2 | 2 1 | 32 | | -0.274089 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.004636 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.004636 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.007374 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.004445 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.007374 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.004445 |
| 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | -0.004130 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.006237 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | -0.005694 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.006098 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.004282 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.005124 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005986 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006384 |
| 1 2 3 1 | 23 1 1 4 | 104 46 | (-) 4964 | 0.004303 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.011255 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.006350 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004368 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.005986 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.011255 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.006350 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004368 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006384 |
| 3 1 1 2 | 1 2 4 1 | 46 77 | (-) 8254 | -0.004303 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.006098 |
| 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | 0.004130 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.006237 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.004282 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | 0.005694 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005124 |
| 4 1 2 2 | 5 10 1 1 | 80 85 | (-) 9152 | -0.003871 |
| 4 1 2 2 | 4 11 1 1 | 79 86 | (-) 9259 | -0.003871 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | -0.004110 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.004562 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004915 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.004381 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.007012 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.009507 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.004426 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.004159 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.008151 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.007987 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.007444 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.004615 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.005890 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004473 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.013159 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.008477 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.010685 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.005717 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.004440 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.006724 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.003850 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.007256 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.004288 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (+) 16892 | -0.004000 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.003899 |
| 4 1 1 1 | 4 7 2 4 | 10 88 | (-) 16894 | 0.003901 |
| 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004180 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.005541 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.005835 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.006239 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.008889 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.013159 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.010685 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.017716 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.015152 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004811 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.004440 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.006724 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.003850 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.007256 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004288 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (+) 19367 | -0.004000 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.003899 |
| 4 1 1 1 | 1 21 5 5 | 25 129 | (-) 19369 | 0.003901 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.007442 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | -0.004365 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.005973 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004283 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004936 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.005717 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004180 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.007442 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | -0.004365 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.005973 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | -0.004110 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.004562 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004915 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.004381 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.007012 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.009507 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004426 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.004159 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.008151 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | 0.007987 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.007444 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.004615 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.005890 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004473 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.008477 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.005541 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.005835 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.006239 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.008889 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.017716 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.015153 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.004811 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.006126 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.006735 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005125 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004283 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004936 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.006126 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.006735 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.003821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3262 %
Double Excitation Contribution (+/-): 0.2004 % / 1.4734 %
||T1||/||T2|| : 7.6645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.637718 |
| 2 3 | 2 1 | 47 | | 0.257861 |
| 3 2 | 1 1 | 31 | | 0.637718 |
| 3 2 | 2 1 | 32 | | -0.257861 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.053180 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.031431 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.031430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3710 %
Double Excitation Contribution (+/-): 0.2375 % / 1.3916 %
||T1||/||T2|| : 7.7708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.276682 |
| 2 3 | 2 1 | 47 | | 0.640993 |
| 3 2 | 1 1 | 31 | | 0.276673 |
| 3 2 | 2 1 | 32 | | 0.640969 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.035966 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.035966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -112.8056962032440822
Iter. 1: Coupled cluster CC3 energy : -112.8166900463195361
Iter. 2: Coupled cluster CC3 energy : -112.8166375385771403
Iter. 3: Coupled cluster CC3 energy : -112.8169017130309015
Iter. 4: Coupled cluster CC3 energy : -112.8169372605332512
Iter. 5: Coupled cluster CC3 energy : -112.8169308824541872
Iter. 6: Coupled cluster CC3 energy : -112.8169316878590251
Iter. 7: Coupled cluster CC3 energy : -112.8169316832961897
CC3 energy converged to within 0.10D-07 is -112.816931683296
Final 2-norm of the CC vector function: 4.51490994D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4410905077
Total RSTAR energy: -112.8056962032
Total CC3 energy: -112.8169316833
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.638807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4915027049 13.3744689434
2 0.5727071515 15.5841543404
3 0.6354416852 17.2912478391
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.325428978390377
@@ 1 2 -112.244224531754938
@@ 1 3 -112.181489998092417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1244 %
Double Excitation Contribution : 5.8756 %
||T1||/||T2|| : 4.0024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.959287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078416 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.092335 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.050778 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.086865 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.086865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194035
Printed all double excitations greater than 0.048479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5777 %
Double Excitation Contribution : 4.4223 %
||T1||/||T2|| : 4.6489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.957271 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.047173 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.115536 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.042575 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.048162 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.048162 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.044079 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.044079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195528
Printed all double excitations greater than 0.042059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7664 %
Double Excitation Contribution : 6.2336 %
||T1||/||T2|| : 3.8784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.629448 |
| 2 2 | 2 1 | 137 | | 0.240632 |
| 3 3 | 1 1 | 151 | | 0.629448 |
| 3 3 | 2 1 | 152 | | -0.240632 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.067857 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.075356 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.067857 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.075356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.193666
Printed all double excitations greater than 0.049935
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= 0.635442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491506 13.374564
2 0.572709 15.584216
3 0.635445 17.291325
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.181487146692959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1244 %
Double Excitation Contribution : 5.8756 %
||T1||/||T2|| : 4.0024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.959287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078416 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.092335 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.050778 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.086865 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.086865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194035
Printed all double excitations greater than 0.048479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5777 %
Double Excitation Contribution : 4.4223 %
||T1||/||T2|| : 4.6489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.957270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.047173 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.115536 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.042574 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.048162 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.048162 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.044079 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.044079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195528
Printed all double excitations greater than 0.042059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7664 %
Double Excitation Contribution : 6.2336 %
||T1||/||T2|| : 3.8784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.629448 |
| 2 2 | 2 1 | 137 | | 0.240632 |
| 3 3 | 1 1 | 151 | | 0.629448 |
| 3 3 | 2 1 | 152 | | -0.240632 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.067857 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.075356 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.067857 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.075356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.193666
Printed all double excitations greater than 0.049935
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= 0.572709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491621 13.377687
2 0.572784 15.586247
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.244147640360097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1484 %
Double Excitation Contribution : 5.8516 %
||T1||/||T2|| : 4.0112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.959415 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078094 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.092137 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.050706 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.086657 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.086657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194060
Printed all double excitations greater than 0.048380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5902 %
Double Excitation Contribution : 4.4098 %
||T1||/||T2|| : 4.6559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.957316 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.047103 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.115393 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.042579 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.048035 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.048035 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.043960 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.043960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195541
Printed all double excitations greater than 0.041999
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491757 13.381399
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491757 13.381395
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.325174439275571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1776 %
Double Excitation Contribution : 5.8224 %
||T1||/||T2|| : 4.0218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.959562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.077732 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.091914 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.050611 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.086411 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.086411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194090
Printed all double excitations greater than 0.048259
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.574134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4625824585 12.5875090062
2 0.5103327273 13.8868599179
3 0.5741811022 15.6242625781
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.354349224826763
@@ 1 2 -112.306598955982352
@@ 1 3 -112.242750581095123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6653 %
Double Excitation Contribution (+/-): 0.2392 % / 1.0955 %
||T1||/||T2|| : 8.5980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.942919 |
| 1 1 | 2 5 | 110 | | -0.272638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036435 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.024574 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.040471 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.040471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1108 %
Double Excitation Contribution (+/-): 0.1251 % / 0.7642 %
||T1||/||T2|| : 10.5572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.264855 |
| 1 1 | 2 5 | 110 | | 0.944230 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.042229 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.025371 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.025328 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.025328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9949 %
Double Excitation Contribution (+/-): 0.3481 % / 0.6571 %
||T1||/||T2|| : 9.9242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.612101 |
| 2 2 | 2 1 | 137 | | -0.280267 |
| 3 3 | 1 1 | 151 | | 0.612089 |
| 3 3 | 2 1 | 152 | | -0.280262 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.028848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020051
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= 0.574181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462582 12.587508
2 0.510333 13.886860
3 0.574181 15.624263
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.242750551936439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6653 %
Double Excitation Contribution (+/-): 0.2392 % / 1.0955 %
||T1||/||T2|| : 8.5980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.942919 |
| 1 1 | 2 5 | 110 | | -0.272638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036435 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.024574 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.040471 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.040471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1108 %
Double Excitation Contribution (+/-): 0.1251 % / 0.7642 %
||T1||/||T2|| : 10.5572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.264855 |
| 1 1 | 2 5 | 110 | | 0.944230 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.042229 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.025371 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.025328 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.025328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9949 %
Double Excitation Contribution (+/-): 0.3481 % / 0.6571 %
||T1||/||T2|| : 9.9242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.612101 |
| 2 2 | 2 1 | 137 | | -0.280267 |
| 3 3 | 1 1 | 151 | | 0.612089 |
| 3 3 | 2 1 | 152 | | -0.280262 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.028848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020051
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= 0.510333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462680 12.590164
2 0.510379 13.888113
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 -112.306552902200650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6691 %
Double Excitation Contribution (+/-): 0.2385 % / 1.0924 %
||T1||/||T2|| : 8.6103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.942918 |
| 1 1 | 2 5 | 110 | | -0.272713 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036359 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.024550 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.040402 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.040402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1129 %
Double Excitation Contribution (+/-): 0.1247 % / 0.7625 %
||T1||/||T2|| : 10.5700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.265217 |
| 1 1 | 2 5 | 110 | | 0.944141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.042160 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.025361 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.025289 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.025289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018837
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.462680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462759 12.592318
Converged root to diff. -0.000079 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.354172486529677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6727 %
Double Excitation Contribution (+/-): 0.2379 % / 1.0894 %
||T1||/||T2|| : 8.6221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.942943 |
| 1 1 | 2 5 | 110 | | -0.272686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036290 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.024531 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.040334 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.040334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023042
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.646409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4199530864 11.4275047853
2 0.6000125187 16.3271711774
3 0.6446141906 17.5408444081
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.396978596855803
@@ 2 2 -112.216919164585633
@@ 2 3 -112.172317492678232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0394 %
Double Excitation Contribution : 5.9606 %
||T1||/||T2|| : 3.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.942009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078427 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088804 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.059053 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.056139 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.071771 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.064425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.193948
Printed all double excitations greater than 0.048829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9806 %
Double Excitation Contribution : 5.0194 %
||T1||/||T2|| : 4.3500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.931478 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058976 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.109053 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048904 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.052823 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.065045 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.048264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.194916
Printed all double excitations greater than 0.044808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6967 %
Double Excitation Contribution : 7.3033 %
||T1||/||T2|| : 3.5626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.887027 |
| 2 1 | 2 4 | 47 | | -0.268428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.112052 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054498 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.085232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.192558
Printed all double excitations greater than 0.054049
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= 0.644614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419956 11.427575
2 0.600015 16.327237
3 0.644613 17.540809
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.172318778514793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0394 %
Double Excitation Contribution : 5.9606 %
||T1||/||T2|| : 3.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.942008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078427 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088804 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.059053 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.056139 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.071771 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.064425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.193948
Printed all double excitations greater than 0.048828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9806 %
Double Excitation Contribution : 5.0194 %
||T1||/||T2|| : 4.3500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.931476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058976 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.109053 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048903 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.052823 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.065045 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.048264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.194916
Printed all double excitations greater than 0.044808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6967 %
Double Excitation Contribution : 7.3033 %
||T1||/||T2|| : 3.5626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.887024 |
| 2 1 | 2 4 | 47 | | -0.268426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.112052 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054498 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.085232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.192558
Printed all double excitations greater than 0.054049
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= 0.600015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420029 11.429570
2 0.600086 16.329168
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.216845768228751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0524 %
Double Excitation Contribution : 5.9476 %
||T1||/||T2|| : 3.9766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.942066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078229 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088706 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.058956 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.056097 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.071683 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.064333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.193961
Printed all double excitations greater than 0.048775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9946 %
Double Excitation Contribution : 5.0054 %
||T1||/||T2|| : 4.3564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.931530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058766 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.108854 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048808 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.052787 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.064959 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.048194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.194930
Printed all double excitations greater than 0.044746
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420306 11.437105
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420306 11.437096
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.396626139244290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1008 %
Double Excitation Contribution : 5.8992 %
||T1||/||T2|| : 3.9939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.942298 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077540 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088377 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.058603 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.055953 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.071305 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.063987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.194011
Printed all double excitations greater than 0.048577
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.602795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3351335455 9.1194476677
2 0.5670346134 15.4297967245
3 0.6022002663 16.3867028183
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.481798137815190
@@ 2 2 -112.249897069934946
@@ 2 3 -112.214731416970906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0919 %
Double Excitation Contribution (+/-): 0.1368 % / 0.7713 %
||T1||/||T2|| : 10.4460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.907372 |
| 2 1 | 2 5 | 62 | | -0.368067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025469 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030731 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.021907 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6934 %
Double Excitation Contribution (+/-): 0.2014 % / 1.1052 %
||T1||/||T2|| : 8.6910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.378550 |
| 2 1 | 2 5 | 62 | | 0.904648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.035342 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035414 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.023951 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.022986 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.039634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1147 %
Double Excitation Contribution (+/-): 0.4264 % / 1.4589 %
||T1||/||T2|| : 7.2139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.887792 |
| 2 1 | 2 4 | 47 | | -0.380417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.032311 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.030023 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.042534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198106
Printed all double excitations greater than 0.027462
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= 0.602200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335134 9.119461
2 0.567035 15.429804
3 0.602199 16.386655
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.214733181211230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0919 %
Double Excitation Contribution (+/-): 0.1368 % / 0.7713 %
||T1||/||T2|| : 10.4460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.907372 |
| 2 1 | 2 5 | 62 | | -0.368067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025469 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030731 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.021907 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6934 %
Double Excitation Contribution (+/-): 0.2014 % / 1.1052 %
||T1||/||T2|| : 8.6910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.378549 |
| 2 1 | 2 5 | 62 | | 0.904648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.035342 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035414 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.023951 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.022986 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.039633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1147 %
Double Excitation Contribution (+/-): 0.4264 % / 1.4589 %
||T1||/||T2|| : 7.2139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.887792 |
| 2 1 | 2 4 | 47 | | -0.380417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.032311 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.030023 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.042534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198106
Printed all double excitations greater than 0.027462
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= 0.567035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335182 9.120772
2 0.567082 15.431086
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.249849679262724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0929 %
Double Excitation Contribution (+/-): 0.1366 % / 0.7704 %
||T1||/||T2|| : 10.4519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.907371 |
| 2 1 | 2 5 | 62 | | -0.368081 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025435 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030709 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.021892 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6953 %
Double Excitation Contribution (+/-): 0.2010 % / 1.1036 %
||T1||/||T2|| : 8.6976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.378532 |
| 2 1 | 2 5 | 62 | | 0.904666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.035307 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035394 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.023941 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.022966 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.039594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022844
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335479 9.128847
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335479 9.128841
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.481452924819720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1004 %
Double Excitation Contribution (+/-): 0.1358 % / 0.7638 %
||T1||/||T2|| : 10.4957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.907404 |
| 2 1 | 2 5 | 62 | | -0.368095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025186 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030553 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.021763 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018970
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.646409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4199530864 11.4275047853
2 0.6000125187 16.3271711774
3 0.6446141906 17.5408444081
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.396978596855789
@@ 3 2 -112.216919164585633
@@ 3 3 -112.172317492678218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0394 %
Double Excitation Contribution : 5.9606 %
||T1||/||T2|| : 3.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.942009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078427 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088804 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.071771 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.064425 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.056139 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.059053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.193948
Printed all double excitations greater than 0.048829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9806 %
Double Excitation Contribution : 5.0194 %
||T1||/||T2|| : 4.3500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.931478 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058976 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.109053 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048904 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.052823 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.048264 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.065045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.194916
Printed all double excitations greater than 0.044808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6967 %
Double Excitation Contribution : 7.3033 %
||T1||/||T2|| : 3.5626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.887027 |
| 3 1 | 2 4 | 47 | | -0.268428 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.085232 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.112052 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.192558
Printed all double excitations greater than 0.054049
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= 0.644614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419956 11.427575
2 0.600015 16.327237
3 0.644613 17.540809
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.172318778514793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0394 %
Double Excitation Contribution : 5.9606 %
||T1||/||T2|| : 3.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.942008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078427 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088804 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.071771 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.064425 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.056139 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.059053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.193948
Printed all double excitations greater than 0.048828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9806 %
Double Excitation Contribution : 5.0194 %
||T1||/||T2|| : 4.3500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.931476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058976 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.109053 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048903 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.052823 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.048264 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.065045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.194916
Printed all double excitations greater than 0.044808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6967 %
Double Excitation Contribution : 7.3033 %
||T1||/||T2|| : 3.5626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.887024 |
| 3 1 | 2 4 | 47 | | -0.268426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.085232 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.112052 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.192558
Printed all double excitations greater than 0.054049
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= 0.600015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420029 11.429570
2 0.600086 16.329168
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.216845768228751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0524 %
Double Excitation Contribution : 5.9476 %
||T1||/||T2|| : 3.9766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.942066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078229 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088706 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.071683 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.064333 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.056097 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.058956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.193961
Printed all double excitations greater than 0.048775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9946 %
Double Excitation Contribution : 5.0054 %
||T1||/||T2|| : 4.3564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.931530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058766 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.108854 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048808 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.052787 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.048194 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.064959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.194930
Printed all double excitations greater than 0.044746
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420306 11.437105
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420306 11.437096
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.396626139244276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1008 %
Double Excitation Contribution : 5.8992 %
||T1||/||T2|| : 3.9939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.942298 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077540 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088377 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.071305 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.063987 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.055953 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.058603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.194011
Printed all double excitations greater than 0.048577
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.602795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3351335455 9.1194476677
2 0.5670346134 15.4297967245
3 0.6022002663 16.3867028183
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.481798137815176
@@ 3 2 -112.249897069934931
@@ 3 3 -112.214731416970906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0919 %
Double Excitation Contribution (+/-): 0.1368 % / 0.7713 %
||T1||/||T2|| : 10.4460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.907372 |
| 3 1 | 2 5 | 62 | | -0.368067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025469 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030731 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.021907 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6934 %
Double Excitation Contribution (+/-): 0.2014 % / 1.1052 %
||T1||/||T2|| : 8.6910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.378550 |
| 3 1 | 2 5 | 62 | | 0.904648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.039634 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.035342 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035414 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.023951 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.022986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1147 %
Double Excitation Contribution (+/-): 0.4264 % / 1.4589 %
||T1||/||T2|| : 7.2139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.887792 |
| 3 1 | 2 4 | 47 | | -0.380417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.042534 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.032311 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.030023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198106
Printed all double excitations greater than 0.027462
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= 0.602200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335134 9.119461
2 0.567035 15.429804
3 0.602199 16.386655
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.214733181211230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0919 %
Double Excitation Contribution (+/-): 0.1368 % / 0.7713 %
||T1||/||T2|| : 10.4460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.907372 |
| 3 1 | 2 5 | 62 | | -0.368067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025469 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030731 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.021907 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6934 %
Double Excitation Contribution (+/-): 0.2014 % / 1.1052 %
||T1||/||T2|| : 8.6910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.378549 |
| 3 1 | 2 5 | 62 | | 0.904648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.039633 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.035342 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035414 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.023951 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.022986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1147 %
Double Excitation Contribution (+/-): 0.4264 % / 1.4589 %
||T1||/||T2|| : 7.2139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.887792 |
| 3 1 | 2 4 | 47 | | -0.380417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.042534 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.032311 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.030023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198106
Printed all double excitations greater than 0.027462
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= 0.567035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335182 9.120772
2 0.567082 15.431086
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.249849679262709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0929 %
Double Excitation Contribution (+/-): 0.1366 % / 0.7704 %
||T1||/||T2|| : 10.4519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.907371 |
| 3 1 | 2 5 | 62 | | -0.368081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025435 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030709 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.021892 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6953 %
Double Excitation Contribution (+/-): 0.2010 % / 1.1036 %
||T1||/||T2|| : 8.6976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.378532 |
| 3 1 | 2 5 | 62 | | 0.904666 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.039594 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.035307 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035394 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.023941 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.022966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022844
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335479 9.128847
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335479 9.128841
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.481452924819706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1004 %
Double Excitation Contribution (+/-): 0.1358 % / 0.7638 %
||T1||/||T2|| : 10.4957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.907404 |
| 3 1 | 2 5 | 62 | | -0.368095 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025186 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030553 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.021763 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018970
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.846597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6340802275 17.2542006896
2 0.6350514196 17.2806281706
3 0.8428882906 22.9361571227
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.182851455827688
@@ 4 2 -112.181880263742755
@@ 4 3 -111.974043392655233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7971 %
Double Excitation Contribution : 4.2029 %
||T1||/||T2|| : 4.7742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.631234 |
| 2 3 | 2 1 | 47 | | 0.250846 |
| 3 2 | 1 1 | 31 | | 0.631234 |
| 3 2 | 2 1 | 32 | | -0.250846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.043976 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.043976 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.043976 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.043976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195752
Printed all double excitations greater than 0.041002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1218 %
Double Excitation Contribution : 7.8782 %
||T1||/||T2|| : 3.4195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.623885 |
| 2 3 | 2 1 | 47 | | -0.238461 |
| 3 2 | 1 1 | 31 | | 0.623885 |
| 3 2 | 2 1 | 32 | | -0.238461 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.137779 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.075956 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.075956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.191960
Printed all double excitations greater than 0.056136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7185 %
Double Excitation Contribution : 10.2815 %
||T1||/||T2|| : 2.9540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.258878 |
| 2 3 | 2 1 | 47 | | 0.602284 |
| 3 2 | 1 1 | 31 | | 0.258878 |
| 3 2 | 2 1 | 32 | | 0.602286 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.093863 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.101712 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.101712 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.102243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.189440
Printed all double excitations greater than 0.064130
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= 0.842888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634082 17.254252
2 0.635058 17.280794
3 0.842892 22.936269
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.974039268253819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7971 %
Double Excitation Contribution : 4.2029 %
||T1||/||T2|| : 4.7742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.631234 |
| 2 3 | 2 1 | 47 | | 0.250846 |
| 3 2 | 1 1 | 31 | | 0.631234 |
| 3 2 | 2 1 | 32 | | -0.250846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.043976 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.043976 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.043976 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.043976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195752
Printed all double excitations greater than 0.041002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1219 %
Double Excitation Contribution : 7.8781 %
||T1||/||T2|| : 3.4196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.623889 |
| 2 3 | 2 1 | 47 | | -0.238452 |
| 3 2 | 1 1 | 31 | | 0.623889 |
| 3 2 | 2 1 | 32 | | -0.238452 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.137777 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.075954 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.075954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.191960
Printed all double excitations greater than 0.056136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7183 %
Double Excitation Contribution : 10.2817 %
||T1||/||T2|| : 2.9540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.258858 |
| 2 3 | 2 1 | 47 | | 0.602292 |
| 3 2 | 1 1 | 31 | | 0.258858 |
| 3 2 | 2 1 | 32 | | 0.602293 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.093868 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.101715 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.101715 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.102244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.189439
Printed all double excitations greater than 0.064130
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= 0.635058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634264 17.259210
2 0.635448 17.291432
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= 0.635448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634264 17.259205
2 0.635448 17.291417
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.181483784536383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8468 %
Double Excitation Contribution : 4.1532 %
||T1||/||T2|| : 4.8040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.631423 |
| 2 3 | 2 1 | 47 | | 0.250904 |
| 3 2 | 1 1 | 31 | | 0.631423 |
| 3 2 | 2 1 | 32 | | -0.250904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.043460 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.043460 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.043460 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.043460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195803
Printed all double excitations greater than 0.040759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3016 %
Double Excitation Contribution : 7.6984 %
||T1||/||T2|| : 3.4626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.624504 |
| 2 3 | 2 1 | 47 | | -0.238771 |
| 3 2 | 1 1 | 31 | | 0.624504 |
| 3 2 | 2 1 | 32 | | -0.238771 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.134604 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.074746 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.074746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.192147
Printed all double excitations greater than 0.055492
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.634264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634265 17.259221
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.182666978822908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8468 %
Double Excitation Contribution : 4.1532 %
||T1||/||T2|| : 4.8040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.631423 |
| 2 3 | 2 1 | 47 | | 0.250904 |
| 3 2 | 1 1 | 31 | | 0.631423 |
| 3 2 | 2 1 | 32 | | -0.250904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.043460 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.043460 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.043460 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.043460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195803
Printed all double excitations greater than 0.040759
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.835705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6059811964 16.4895871603
2 0.6256048276 17.0235733279
3 0.8330880950 22.6694802325
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.210950486856930
@@ 4 2 -112.191326855679293
@@ 4 3 -111.983843588343831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9009 %
Double Excitation Contribution (+/-): 0.2087 % / 0.8904 %
||T1||/||T2|| : 9.4861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.627439 |
| 2 3 | 2 1 | 47 | | -0.270916 |
| 3 2 | 1 1 | 31 | | 0.627439 |
| 3 2 | 2 1 | 32 | | -0.270916 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.021024 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.021024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6649 %
Double Excitation Contribution (+/-): 0.2470 % / 2.0880 %
||T1||/||T2|| : 6.4673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.636337 |
| 2 3 | 2 1 | 47 | | 0.254644 |
| 3 2 | 1 1 | 31 | | 0.636337 |
| 3 2 | 2 1 | 32 | | -0.254644 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.073377 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.040187 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.040187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197651
Printed all double excitations greater than 0.030562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7490 %
Double Excitation Contribution (+/-): 0.3109 % / 1.9402 %
||T1||/||T2|| : 6.5897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.273994 |
| 2 3 | 2 1 | 47 | | 0.639739 |
| 3 2 | 1 1 | 31 | | 0.273988 |
| 3 2 | 2 1 | 32 | | 0.639725 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.045604 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.045603 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.031585 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.031585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197736
Printed all double excitations greater than 0.030007
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= 0.833088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605979 16.489538
2 0.625605 17.023565
3 0.833084 22.669362
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.983847933713207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9009 %
Double Excitation Contribution (+/-): 0.2087 % / 0.8904 %
||T1||/||T2|| : 9.4861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.627439 |
| 2 3 | 2 1 | 47 | | -0.270915 |
| 3 2 | 1 1 | 31 | | 0.627439 |
| 3 2 | 2 1 | 32 | | -0.270915 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.021024 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.021024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6649 %
Double Excitation Contribution (+/-): 0.2470 % / 2.0880 %
||T1||/||T2|| : 6.4673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.636337 |
| 2 3 | 2 1 | 47 | | 0.254644 |
| 3 2 | 1 1 | 31 | | 0.636337 |
| 3 2 | 2 1 | 32 | | -0.254644 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.073377 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.040187 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.040187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197651
Printed all double excitations greater than 0.030562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7490 %
Double Excitation Contribution (+/-): 0.3109 % / 1.9402 %
||T1||/||T2|| : 6.5897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.273989 |
| 2 3 | 2 1 | 47 | | 0.639741 |
| 3 2 | 1 1 | 31 | | 0.273983 |
| 3 2 | 2 1 | 32 | | 0.639727 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.045604 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.045603 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.031584 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.031585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197736
Printed all double excitations greater than 0.030007
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= 0.625605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606087 16.492469
2 0.626019 17.034844
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= 0.626019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606087 16.492476
2 0.626019 17.034845
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.190912621561750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9137 %
Double Excitation Contribution (+/-): 0.2063 % / 0.8801 %
||T1||/||T2|| : 9.5422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.627478 |
| 2 3 | 2 1 | 47 | | -0.270979 |
| 3 2 | 1 1 | 31 | | 0.627478 |
| 3 2 | 2 1 | 32 | | -0.270979 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005252 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005252 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.007998 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.005108 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.007998 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.005108 |
| 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | -0.004547 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.006689 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | -0.006248 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.006682 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.004553 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.005291 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006477 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006668 |
| 1 2 3 1 | 23 1 1 4 | 104 46 | (-) 4964 | 0.004544 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.012385 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.006860 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004680 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006477 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.012385 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.006860 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004680 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006668 |
| 3 1 1 2 | 1 2 4 1 | 46 77 | (-) 8254 | -0.004544 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.006682 |
| 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | 0.004547 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.006689 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.004553 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | 0.006248 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005291 |
| 4 1 2 2 | 5 10 1 1 | 80 85 | (-) 9152 | -0.004192 |
| 4 1 2 2 | 4 11 1 1 | 79 86 | (-) 9259 | -0.004192 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | -0.004456 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.004786 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.005552 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.005052 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.008715 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.011747 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.004937 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.004664 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.009012 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.008595 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.008143 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.005125 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.006584 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004628 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.015570 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009423 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.011785 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006215 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.004916 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.007569 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.004210 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.007673 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.004661 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (+) 16892 | -0.004203 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.004180 |
| 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004644 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.006614 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006661 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.007262 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.010107 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.015570 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011785 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.020781 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016550 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004968 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.004916 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.007569 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.004210 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.007673 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004661 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (+) 19367 | -0.004203 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.004180 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.008395 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | -0.004866 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006398 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004758 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.005272 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006215 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004644 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.008395 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | -0.004866 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006398 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | -0.004456 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.004786 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.005552 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.005052 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.008715 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.011747 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004937 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.004664 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.009012 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | 0.008595 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.008143 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.005125 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.006584 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004628 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009423 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.006614 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006661 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.007262 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.010107 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.020781 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016550 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.004968 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.006931 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.007494 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005490 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004758 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.005272 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.006931 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.007494 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.004169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7226 %
Double Excitation Contribution (+/-): 0.2438 % / 2.0336 %
||T1||/||T2|| : 6.5506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.636504 |
| 2 3 | 2 1 | 47 | | 0.254830 |
| 3 2 | 1 1 | 31 | | 0.636504 |
| 3 2 | 2 1 | 32 | | -0.254830 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.071564 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.039496 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.039496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197710
Printed all double excitations greater than 0.030182
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606098 16.492752
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.210834178438432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9146 %
Double Excitation Contribution (+/-): 0.2060 % / 0.8794 %
||T1||/||T2|| : 9.5463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.627479 |
| 2 3 | 2 1 | 47 | | -0.270989 |
| 3 2 | 1 1 | 31 | | 0.627479 |
| 3 2 | 2 1 | 32 | | -0.270989 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005248 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005248 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.007993 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.005105 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.007993 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.005105 |
| 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | -0.004545 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.006688 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | -0.006246 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.006680 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.004553 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.005291 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006474 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006667 |
| 1 2 3 1 | 23 1 1 4 | 104 46 | (-) 4964 | 0.004543 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.012381 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.006859 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004680 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006474 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.012381 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.006859 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004680 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006667 |
| 3 1 1 2 | 1 2 4 1 | 46 77 | (-) 8254 | -0.004543 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.006680 |
| 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | 0.004545 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.006688 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.004553 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | 0.006246 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005291 |
| 4 1 2 2 | 5 10 1 1 | 80 85 | (-) 9152 | -0.004190 |
| 4 1 2 2 | 4 11 1 1 | 79 86 | (-) 9259 | -0.004190 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | -0.004452 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.004784 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.005549 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.005049 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.008708 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.011736 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.004935 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.004662 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.009009 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.008592 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.008140 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.005122 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.006581 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004628 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.015556 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009414 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.011779 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006211 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.004914 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.007565 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.004208 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.007672 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.004661 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (+) 16892 | -0.004202 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.004179 |
| 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004638 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.006608 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006654 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.007255 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.010098 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.015556 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011779 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.020765 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016544 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004968 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.004914 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.007565 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.004208 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.007672 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004661 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (+) 19367 | -0.004202 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.004179 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.008394 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | -0.004863 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006396 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004756 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.005269 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006211 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004638 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.008394 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | -0.004863 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006396 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | -0.004452 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.004784 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.005549 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.005049 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.008708 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.011736 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004935 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.004662 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.009009 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | 0.008592 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.008140 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.005122 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.006581 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004628 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009414 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.006608 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006654 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.007255 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.010098 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.020765 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016544 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.004968 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.006931 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.007491 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005489 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004756 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.005269 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.006931 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.007491 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.004167
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.4410905077
Total MP2 energy: -112.7946294383
Total CC2 energy: -112.7969767766
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4973552 | 13.53372 | 109156.840 | 96.67 |
| ^1A1 | 2 | 0.5810585 | 15.81141 | 127527.591 | 97.81 |
| ^1A1 | 3 | 0.6488019 | 17.65480 | 142395.558 | 97.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4668377 | 12.70330 | 102459.029 | 99.20 |
| ^3A1 | 2 | 0.5122789 | 13.93982 | 112432.220 | 99.49 |
| ^3A1 | 3 | 0.5806806 | 15.80112 | 127444.662 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4266658 | 11.61017 | 93642.321 | 96.74 |
| ^1B1 | 2 | 0.6050860 | 16.46523 | 132801.032 | 97.32 |
| ^1B1 | 3 | 0.6435886 | 17.51294 | 141251.370 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3370723 | 9.17220 | 73978.812 | 99.46 |
| ^3B1 | 2 | 0.5726080 | 15.58146 | 125672.929 | 99.30 |
| ^3B1 | 3 | 0.6012024 | 16.35955 | 131948.683 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4266658 | 11.61017 | 93642.321 | 96.74 |
| ^1B2 | 2 | 0.6050860 | 16.46523 | 132801.032 | 97.32 |
| ^1B2 | 3 | 0.6435886 | 17.51294 | 141251.370 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3370723 | 9.17220 | 73978.812 | 99.46 |
| ^3B2 | 2 | 0.5726080 | 15.58146 | 125672.929 | 99.30 |
| ^3B2 | 3 | 0.6012024 | 16.35955 | 131948.683 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6407902 | 17.43679 | 140637.186 | 97.36 |
| ^1A2 | 2 | 0.6488018 | 17.65479 | 142395.529 | 96.95 |
| ^1A2 | 3 | 0.8545368 | 23.25313 | 187549.138 | 96.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6117428 | 16.64637 | 134262.023 | 99.25 |
| ^3A2 | 2 | 0.6402136 | 17.42110 | 140510.637 | 99.05 |
| ^3A2 | 3 | 0.8428579 | 22.93533 | 184985.927 | 98.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.2996216147
2 ^1A1 -112.2159183121
3 ^1A1 -112.1481748710
1 ^3A1 -112.3301390883
2 ^3A1 -112.2846978827
3 ^3A1 -112.2162961641
1 ^1B1 -112.3703109655
2 ^1B1 -112.1918907469
3 ^1B1 -112.1533881736
1 ^3B1 -112.4599045066
2 ^3B1 -112.2243687754
3 ^3B1 -112.1957743366
1 ^1B2 -112.3703109655
2 ^1B2 -112.1918907469
3 ^1B2 -112.1533881736
1 ^3B2 -112.4599045066
2 ^3B2 -112.2243687754
3 ^3B2 -112.1957743366
1 ^1A2 -112.1561866005
2 ^1A2 -112.1481750025
3 ^1A2 -111.9424400202
1 ^3A2 -112.1852339841
2 ^3A2 -112.1567632042
3 ^3A2 -111.9541188699
Total SCF energy: -112.4410905077
Total RSTAR energy: -112.7969767766
Total CCSD energy: -112.8056962032
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4951258 | 13.47306 | 108667.544 | 95.19 |
| ^1A1 | 2 | 0.5756286 | 15.66365 | 126335.869 | 96.19 |
| ^1A1 | 3 | 0.6388067 | 17.38281 | 140201.857 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4657426 | 12.67350 | 102218.694 | 98.90 |
| ^3A1 | 2 | 0.5117359 | 13.92504 | 112313.036 | 99.25 |
| ^3A1 | 3 | 0.5741336 | 15.62297 | 126007.754 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4226536 | 11.50099 | 92761.749 | 95.00 |
| ^1B1 | 2 | 0.6026141 | 16.39796 | 132258.509 | 95.89 |
| ^1B1 | 3 | 0.6464086 | 17.58967 | 141870.298 | 94.53 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3365101 | 9.15691 | 73855.432 | 99.23 |
| ^3B1 | 2 | 0.5692523 | 15.49014 | 124936.431 | 98.91 |
| ^3B1 | 3 | 0.6027953 | 16.40289 | 132298.278 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4226536 | 11.50099 | 92761.749 | 95.00 |
| ^1B2 | 2 | 0.6026141 | 16.39796 | 132258.509 | 95.89 |
| ^1B2 | 3 | 0.6464086 | 17.58967 | 141870.298 | 94.53 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3365101 | 9.15691 | 73855.432 | 99.23 |
| ^3B2 | 2 | 0.5692523 | 15.49014 | 124936.431 | 98.91 |
| ^3B2 | 3 | 0.6027953 | 16.40289 | 132298.278 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6359983 | 17.30639 | 139585.497 | 96.51 |
| ^1A2 | 2 | 0.6388066 | 17.38281 | 140201.842 | 94.20 |
| ^1A2 | 3 | 0.8465968 | 23.03707 | 185806.527 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6065588 | 16.50531 | 133124.274 | 99.09 |
| ^3A2 | 2 | 0.6295664 | 17.13137 | 138173.851 | 98.33 |
| ^3A2 | 3 | 0.8357048 | 22.74069 | 183416.010 | 98.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.3105704388
2 ^1A1 -112.2300676235
3 ^1A1 -112.1668895326
1 ^3A1 -112.3399535587
2 ^3A1 -112.2939603516
3 ^3A1 -112.2315626252
1 ^1B1 -112.3830425726
2 ^1B1 -112.2030820889
3 ^1B1 -112.1592875585
1 ^3B1 -112.4691860907
2 ^3B1 -112.2364439335
3 ^3B1 -112.2029008893
1 ^1B2 -112.3830425726
2 ^1B2 -112.2030820889
3 ^1B2 -112.1592875585
1 ^3B2 -112.4691860907
2 ^3B2 -112.2364439335
3 ^3B2 -112.2029008893
1 ^1A2 -112.1696978765
2 ^1A2 -112.1668896030
3 ^1A2 -111.9590993646
1 ^3A2 -112.1991373754
2 ^3A2 -112.1761298112
3 ^3A2 -111.9699913630
Total SCF energy: -112.4410905077
Total RSTAR energy: -112.8056962032
Total CC3 energy: -112.8169316833
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4917572 | 13.38140 | 107928.239 | 94.18 |
| ^1A1 | 2 | 0.5727840 | 15.58625 | 125711.566 | 95.59 |
| ^1A1 | 3 | 0.6354445 | 17.29133 | 139463.954 | 93.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4627592 | 12.59232 | 101563.903 | 98.67 |
| ^3A1 | 2 | 0.5103788 | 13.88811 | 112015.194 | 99.11 |
| ^3A1 | 3 | 0.5741811 | 15.62426 | 126018.191 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4203055 | 11.43710 | 92246.403 | 94.10 |
| ^1B1 | 2 | 0.6000859 | 16.32917 | 131703.634 | 94.99 |
| ^1B1 | 3 | 0.6446129 | 17.54081 | 141476.178 | 92.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3354788 | 9.12884 | 73629.076 | 99.10 |
| ^3B1 | 2 | 0.5670820 | 15.43109 | 124460.113 | 98.70 |
| ^3B1 | 3 | 0.6021985 | 16.38665 | 132167.293 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4203055 | 11.43710 | 92246.403 | 94.10 |
| ^1B2 | 2 | 0.6000859 | 16.32917 | 131703.634 | 94.99 |
| ^1B2 | 3 | 0.6446129 | 17.54081 | 141476.178 | 92.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3354788 | 9.12884 | 73629.076 | 99.10 |
| ^3B2 | 2 | 0.5670820 | 15.43109 | 124460.113 | 98.70 |
| ^3B2 | 3 | 0.6021985 | 16.38665 | 132167.293 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6342647 | 17.25922 | 139205.011 | 95.85 |
| ^1A2 | 2 | 0.6354479 | 17.29142 | 139464.692 | 92.30 |
| ^1A2 | 3 | 0.8428924 | 22.93627 | 184993.500 | 89.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6060975 | 16.49275 | 133023.025 | 98.91 |
| ^3A2 | 2 | 0.6260191 | 17.03485 | 137395.302 | 97.72 |
| ^3A2 | 3 | 0.8330837 | 22.66936 | 182840.747 | 97.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.3251744393
2 ^1A1 -112.2441476404
3 ^1A1 -112.1814871467
1 ^3A1 -112.3541724865
2 ^3A1 -112.3065529022
3 ^3A1 -112.2427505519
1 ^1B1 -112.3966261392
2 ^1B1 -112.2168457682
3 ^1B1 -112.1723187785
1 ^3B1 -112.4814529248
2 ^3B1 -112.2498496793
3 ^3B1 -112.2147331812
1 ^1B2 -112.3966261392
2 ^1B2 -112.2168457682
3 ^1B2 -112.1723187785
1 ^3B2 -112.4814529248
2 ^3B2 -112.2498496793
3 ^3B2 -112.2147331812
1 ^1A2 -112.1826669788
2 ^1A2 -112.1814837845
3 ^1A2 -111.9740392683
1 ^3A2 -112.2108341784
2 ^3A2 -112.1909126216
3 ^3A2 -111.9838479337
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 18464.530 1856.585
Date and time (Linux) : Wed Oct 9 15:12:29 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 7 minutes 46 seconds
Total wall time used in DALTON: 30 minutes 57 seconds
Date and time (Linux) : Wed Oct 9 15:12:29 2019
Host name : nazare079.cluster
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