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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) : Thu Jan 16 09:30:24 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/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=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.300
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/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
----------------------------
17 : 0.00000000 0.00000000 0.06443056 Isotope 1
1 : 0.00000000 0.00000000 -2.23556944 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.2355694403
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0644305597
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.451120 0.000000 1.000000 0.000000
IC 1.451120 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 348268.19 MHz ( 11.616976 cm-1)
@ Nuclear repulsion energy : 7.391304347826 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
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 -1.14024993 -2.89822604 -9.66744146
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.24 seconds
Total CPU time used in HERMIT: 0.29 seconds
Total wall time used in HERMIT: 0.11 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: 9 3 3 1
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
-104.884373 -10.689213 -8.073058 -2.504911 -0.694793
-0.278005 -0.222224 -0.110989 -0.018582
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 09:30:25 2020
Host name : nazare094.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 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 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 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -460.002522876 1.41D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003320
@ MULPOP H 0.16; Cl -0.16;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.098126214 2.87D-01 -9.56D-02 5 2 2 0
Virial theorem: -V/T = 1.999108
@ MULPOP H 0.13; Cl -0.13;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.104546826 7.84D-02 -6.42D-03 5 2 2 0
Virial theorem: -V/T = 2.000091
@ MULPOP H 0.13; Cl -0.13;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.105221417 2.03D-02 -6.75D-04 5 2 2 0
Virial theorem: -V/T = 1.999831
@ MULPOP H 0.14; Cl -0.14;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.105296001 3.72D-03 -7.46D-05 5 2 2 0
Virial theorem: -V/T = 1.999855
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 6 -460.105298426 8.59D-04 -2.43D-06 5 2 2 0
Virial theorem: -V/T = 1.999856
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 7 -460.105298524 2.19D-04 -9.78D-08 5 2 2 0
Virial theorem: -V/T = 1.999858
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 8 -460.105298532 4.45D-05 -8.10D-09 5 2 2 0
Virial theorem: -V/T = 1.999858
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 9 -460.105298532 3.24D-06 -2.67D-10 5 2 2 0
Virial theorem: -V/T = 1.999858
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 10 -460.105298532 5.11D-07 -9.09D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.105298532487 5.11D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.84651524 -10.57221717 -8.03960187 -1.12778980 -0.63621483
0.13053875 0.31247758 0.38223764 0.56301053 0.65669844
0.93074469 1.43949985 1.53142919 1.71106438 2.09458069
2.23572350 2.32899853 2.33358915 3.23341564 3.62047677
4.15989177 4.55418654 4.98446896 5.13683555 6.53599808
2 B1 -8.03708082 -0.47731626 0.43244200 0.56672535 1.09718331
1.73152692 2.18694488 2.40622597 2.62524797 3.96544534
4.32921190 4.53946607
3 B2 -8.03708082 -0.47731626 0.43244200 0.56672535 1.09718331
1.73152692 2.18694488 2.40622597 2.62524797 3.96544534
4.32921190 4.53946607
4 A2 0.65669844 2.23572350 2.33358915 3.62047677
E(LUMO) : 0.13053875 au (symmetry 1)
- E(HOMO) : -0.47731626 au (symmetry 3)
------------------------------------------
gap : 0.60785501 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.113 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.105298532487
@ Nuclear repulsion: 7.391304347826
@ Electronic energy: -467.496602880313
@ Final gradient norm: 0.000000510582
Date and time (Linux) : Thu Jan 16 09:30:25 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0014 -0.0019 0.4158 0.6528 -0.3682 -0.0252
2 H :s 0.0000 0.0013 0.0023 -0.1058 -0.0502 0.1784 1.6134
3 H :s 0.0000 0.0001 0.0006 -0.1448 -0.1830 -2.0171 -0.5942
4 H :pz -0.0000 0.0000 0.0001 0.0132 0.0136 0.0106 0.0147
5 H :pz -0.0000 0.0004 0.0008 0.0174 0.0237 -0.1177 -0.0374
6 H :dxx -0.0000 -0.0000 -0.0000 0.0005 -0.0020 -0.0145 -0.0684
7 H :dyy -0.0000 -0.0000 -0.0000 0.0005 -0.0020 -0.0145 -0.0684
8 H :dzz 0.0000 0.0002 0.0002 0.0033 0.0012 -0.0314 -0.0625
9 Cl :s 1.0000 0.0007 0.0001 -0.0019 0.0002 -0.0158 0.0072
10 Cl :s -0.0001 -0.9949 0.0039 -0.0203 -0.0062 -0.0929 0.0312
11 Cl :s -0.0005 0.0102 -0.0031 0.8807 -0.3194 0.0916 -0.0179
12 Cl :s 0.0000 -0.0050 -0.0009 0.0056 0.0095 -0.1860 0.1852
13 Cl :s 0.0002 0.0029 0.0009 -0.0279 -0.1737 2.1095 -1.0904
14 Cl :pz -0.0000 0.0046 1.0066 0.0195 0.0401 0.1443 -0.2388
15 Cl :pz 0.0001 0.0030 0.0251 -0.0709 -0.6731 0.1470 -0.6934
16 Cl :pz 0.0000 -0.0003 -0.0087 -0.0167 -0.0401 -0.2236 0.3498
17 Cl :pz -0.0000 -0.0014 -0.0112 0.0157 0.0561 -1.1155 1.2658
18 Cl :dxx 0.0001 -0.0010 0.0005 -0.0014 -0.0103 -0.0135 -0.0066
19 Cl :dyy 0.0001 -0.0010 0.0005 -0.0014 -0.0103 -0.0135 -0.0066
20 Cl :dzz 0.0001 -0.0016 -0.0001 0.0143 0.0281 -0.0329 0.1036
21 Cl :dxx 0.0000 -0.0021 0.0001 0.0015 -0.0007 -0.1629 0.0951
22 Cl :dyy 0.0000 -0.0021 0.0001 0.0015 -0.0007 -0.1629 0.0951
23 Cl :dzz 0.0000 -0.0020 -0.0003 0.0091 0.0300 -0.1181 0.2347
24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0007 0.0011 -0.0254 0.0474
25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0007 0.0011 -0.0254 0.0474
26 Cl :fzzz -0.0000 -0.0001 -0.0017 -0.0031 -0.0067 -0.0386 0.0372
Orbital 8 9 10 11 12 13 14
1 H :s 0.0704 0.3950 0.0000 -0.7643 1.1264 2.2626 4.3913
2 H :s -0.1544 -0.4834 -0.0000 2.2371 2.5245 0.6537 -5.9776
3 H :s 0.6676 -2.8401 -0.0000 0.0410 -0.2961 0.7868 -1.9742
4 H :pz 0.0097 -0.0270 -0.0000 0.0526 -0.0198 -0.0438 0.0811
5 H :pz -0.1270 -0.6822 -0.0000 -0.4793 2.2197 2.2785 -1.4438
6 H :dxx -0.0010 0.0096 -0.0038 -0.0790 0.0407 0.1101 0.3103
7 H :dyy -0.0010 0.0096 0.0038 -0.0790 0.0407 0.1101 0.3103
8 H :dzz 0.0005 -0.0766 -0.0000 -0.0579 0.1541 0.2041 0.2218
9 Cl :s 0.0272 -0.0459 0.0000 0.0108 0.1056 -0.1634 0.0750
10 Cl :s 0.0959 -0.2609 0.0000 0.0359 0.9972 -1.3388 0.5691
11 Cl :s 0.4048 -0.7649 0.0000 -0.0152 2.9186 -3.6098 1.3457
12 Cl :s 1.3550 -1.2211 -0.0000 0.4836 -2.2228 1.6819 -0.4603
13 Cl :s -6.1287 7.6034 0.0000 -2.2543 3.4209 -5.3420 2.0833
14 Cl :pz 0.5052 0.7878 -0.0000 -0.3681 0.9711 1.2537 1.8113
15 Cl :pz 2.1459 3.3136 -0.0000 -1.1985 3.8391 4.5967 5.6152
16 Cl :pz -0.7150 -1.1477 0.0000 0.5248 -1.0371 -1.5357 -3.0720
17 Cl :pz -1.2455 -3.6386 0.0000 1.3670 -0.7361 -0.5487 -3.4411
18 Cl :dxx 0.2090 -0.1767 -0.0815 0.1288 -0.4146 0.2948 -0.1364
19 Cl :dyy 0.2090 -0.1767 0.0815 0.1288 -0.4146 0.2948 -0.1364
20 Cl :dzz 0.2236 -0.1395 -0.0000 -0.0306 -0.3727 0.2920 0.0434
21 Cl :dxx 0.9792 -1.0196 -0.4464 0.6306 -1.3752 1.4819 -0.3498
22 Cl :dyy 0.9792 -1.0196 0.4464 0.6306 -1.3752 1.4819 -0.3498
23 Cl :dzz 1.0868 -0.6097 -0.0000 -0.1816 -2.7523 0.1903 -0.0665
24 Cl :fxxz -0.0818 -0.1219 0.0041 0.0610 -0.0197 -0.0845 -0.3437
25 Cl :fyyz -0.0818 -0.1219 -0.0041 0.0610 -0.0197 -0.0845 -0.3437
26 Cl :fzzz -0.0859 -0.1827 -0.0000 0.0580 0.0562 -0.0467 -0.5118
Orbital 15
1 H :s -4.6042
2 H :s 10.2183
3 H :s 0.8834
4 H :pz -0.0833
5 H :pz 3.3287
6 H :dxx -0.2992
7 H :dyy -0.2992
8 H :dzz -0.3335
9 Cl :s -0.0836
10 Cl :s -0.5432
11 Cl :s -1.0327
12 Cl :s -1.0926
13 Cl :s 2.1028
14 Cl :pz 5.9568
15 Cl :pz 19.7721
16 Cl :pz -8.4898
17 Cl :pz -7.2227
18 Cl :dxx -0.0605
19 Cl :dyy -0.0605
20 Cl :dzz -0.2061
21 Cl :dxx -0.5988
22 Cl :dyy -0.5988
23 Cl :dzz -2.1662
24 Cl :fxxz -0.7770
25 Cl :fyyz -0.7770
26 Cl :fzzz -0.8074
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0067 -0.0061 0.0335 -0.1014 0.0008 0.1274
2 H :px 0.0000 -0.0258 0.0211 -0.4761 1.3885 -0.1322 0.1003
3 H :dxz 0.0001 -0.0035 0.0006 0.0027 0.0333 -0.0166 0.1548
4 Cl :px -1.0058 0.0109 1.2861 0.0840 -0.1414 3.9002 -0.0060
5 Cl :px -0.0183 -0.9350 5.0534 0.3594 -0.5768 12.3267 -0.0556
6 Cl :px 0.0083 -0.0148 -1.8022 -0.1149 0.1870 -6.0185 0.0021
7 Cl :px 0.0087 -0.0406 -3.3980 -0.0004 -0.1914 -5.4104 -0.0018
8 Cl :dxz 0.0005 0.0063 -0.0078 0.1572 0.1103 0.0050 -1.0972
9 Cl :dxz -0.0002 0.0111 0.0049 0.6035 0.9582 -0.0806 0.9126
10 Cl :fxxx 0.0014 -0.0009 -0.2011 -0.0133 0.0142 -0.7107 -0.0540
11 Cl :fxyy 0.0014 -0.0009 -0.2011 -0.0133 0.0142 -0.7107 -0.0540
12 Cl :fxzz 0.0013 -0.0055 -0.1990 -0.0082 0.0063 -0.7268 0.1859
Orbital 8 9 10 11 12
1 H :px -0.0000 0.1523 1.2757 -0.1246 0.1870
2 H :px -0.0000 -0.7685 -0.8521 0.4833 0.6725
3 H :dxz 0.0000 0.0415 -0.1665 0.5501 1.2301
4 Cl :px 0.0000 0.2672 -0.4378 -2.8231 0.9590
5 Cl :px 0.0000 0.8354 -1.7763 -11.5867 4.1887
6 Cl :px -0.0000 -0.4121 0.5910 3.5864 -1.1484
7 Cl :px -0.0000 -0.1342 0.9002 4.5986 -1.7846
8 Cl :dxz -0.0000 0.5884 0.0660 0.0698 0.2140
9 Cl :dxz 0.0000 -0.7776 -0.1888 0.3232 0.5904
10 Cl :fxxx -0.2041 -0.1872 0.1846 1.0101 -0.3337
11 Cl :fxyy 0.6124 -0.1872 0.1846 1.0101 -0.3337
12 Cl :fxzz -0.0000 0.5734 0.0411 0.7397 -0.9464
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0067 -0.0061 0.0335 -0.1014 0.0008 0.1274
2 H :py 0.0000 -0.0258 0.0211 -0.4761 1.3885 -0.1322 0.1003
3 H :dyz 0.0001 -0.0035 0.0006 0.0027 0.0333 -0.0166 0.1548
4 Cl :py -1.0058 0.0109 1.2861 0.0840 -0.1414 3.9002 -0.0060
5 Cl :py -0.0183 -0.9350 5.0534 0.3594 -0.5768 12.3267 -0.0556
6 Cl :py 0.0083 -0.0148 -1.8022 -0.1149 0.1870 -6.0185 0.0021
7 Cl :py 0.0087 -0.0406 -3.3980 -0.0004 -0.1914 -5.4104 -0.0018
8 Cl :dyz 0.0005 0.0063 -0.0078 0.1572 0.1103 0.0050 -1.0972
9 Cl :dyz -0.0002 0.0111 0.0049 0.6035 0.9582 -0.0806 0.9126
10 Cl :fxxy 0.0014 -0.0009 -0.2011 -0.0133 0.0142 -0.7107 -0.0540
11 Cl :fyyy 0.0014 -0.0009 -0.2011 -0.0133 0.0142 -0.7107 -0.0540
12 Cl :fyzz 0.0013 -0.0055 -0.1990 -0.0082 0.0063 -0.7268 0.1859
Orbital 8 9 10 11 12
1 H :py 0.0000 0.1523 1.2757 -0.1246 0.1870
2 H :py -0.0000 -0.7685 -0.8521 0.4833 0.6725
3 H :dyz 0.0000 0.0415 -0.1665 0.5501 1.2301
4 Cl :py 0.0000 0.2672 -0.4378 -2.8231 0.9590
5 Cl :py 0.0000 0.8354 -1.7763 -11.5867 4.1887
6 Cl :py -0.0000 -0.4121 0.5910 3.5864 -1.1484
7 Cl :py -0.0000 -0.1342 0.9002 4.5986 -1.7846
8 Cl :dyz 0.0000 0.5884 0.0660 0.0698 0.2140
9 Cl :dyz -0.0000 -0.7776 -0.1888 0.3232 0.5904
10 Cl :fxxy 0.6124 -0.1872 0.1846 1.0101 -0.3337
11 Cl :fyyy -0.2041 -0.1872 0.1846 1.0101 -0.3337
12 Cl :fyzz -0.0000 0.5734 0.0411 0.7397 -0.9464
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0076 0.0080 -0.2039 1.0204
2 Cl :dxy 0.1630 -1.2358 -0.0061 0.0528
3 Cl :dxy 0.8929 0.8675 0.0452 -0.1907
4 Cl :fxyz -0.0082 0.0041 0.9336 0.4307
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 09:30:25 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -460.3509377623690284
Iter. 1: Coupled cluster CC2 energy : -460.3509213510895393
Iter. 2: Coupled cluster CC2 energy : -460.3517576888411895
Iter. 3: Coupled cluster CC2 energy : -460.3517964663167845
Iter. 4: Coupled cluster CC2 energy : -460.3517755139112637
Iter. 5: Coupled cluster CC2 energy : -460.3517763852883036
Iter. 6: Coupled cluster CC2 energy : -460.3517768463814264
Iter. 7: Coupled cluster CC2 energy : -460.3517767026600040
Iter. 8: Coupled cluster CC2 energy : -460.3517766967755733
CC2 energy converged to within 0.10D-07 is -460.351776696776
Final 2-norm of the CC vector function: 9.14648814D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1052985325
Total MP2 energy: -460.3509377624
Total CC2 energy: -460.3517766968
+--------------------------------------------+
! 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: 22660
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.116
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4924090231 13.3991311169
2 0.6108862472 16.6230603806
3 0.6353064220 17.2875671392
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.859367673644215
@@ 1 2 -459.740890449593678
@@ 1 3 -459.716470274808387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9376 %
Double Excitation Contribution : 3.0624 %
||T1||/||T2|| : 5.6262
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 | 85 | | 0.951874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.042138 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.043328 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.051890 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.042346 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.041750 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.042346 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.041750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.196914
Printed all double excitations greater than 0.035000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8394 %
Double Excitation Contribution : 2.1606 %
||T1||/||T2|| : 6.7292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.696188 |
| 3 3 | 1 2 | 136 | | -0.696188 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.041945 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.041945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1100 %
Double Excitation Contribution : 2.8900 %
||T1||/||T2|| : 5.7967
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 | 86 | | 0.834402 |
| 2 2 | 2 2 | 117 | | -0.327180 |
| 3 3 | 2 2 | 137 | | -0.327180 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.046736 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.040087 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.040087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.034000
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.116
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4143409820 11.2747916557
2 0.5609855121 15.2651923055
3 0.5754103486 15.6577120749
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.937435714753462
@@ 1 2 -459.790791184691727
@@ 1 3 -459.776366348148997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3228 %
Double Excitation Contribution (+/-): 0.1872 % / 0.4899 %
||T1||/||T2|| : 12.1110
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 | 85 | | 0.881550 |
| 1 1 | 2 5 | 86 | | -0.377633 |
| 1 1 | 4 5 | 88 | | -0.231996 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.019734 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018095 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5094 %
Double Excitation Contribution (+/-): 0.1914 % / 0.2992 %
||T1||/||T2|| : 14.2420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.679298 |
| 3 3 | 1 2 | 136 | | 0.679298 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.024283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.014009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3407 %
Double Excitation Contribution (+/-): 0.1899 % / 0.4694 %
||T1||/||T2|| : 12.2752
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 | 85 | | 0.320783 |
| 1 1 | 2 5 | 86 | | 0.596632 |
| 2 2 | 2 2 | 117 | | 0.479998 |
| 3 3 | 2 2 | 137 | | 0.479998 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.005358 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.011225 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.005144 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.005694 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.005257 |
| 1 1 1 1 | 3 2 4 4 | 66 65 | (-) 2210 | -0.003603 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.010748 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.008743 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.004773 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.006789 |
| 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.005031 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | 0.004150 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.005836 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.005371 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.007354 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | -0.006956 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | (-) 4090 | -0.003731 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.011917 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.004560 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.005585 |
| 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | 0.006883 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | 0.004449 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.004279 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.003847 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.009047 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.015630 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.003292 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004059 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.010896 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.012364 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.006016 |
| 2 1 2 1 | 3 1 2 5 | 118 85 | (-) 6988 | 0.003747 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004185 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | -0.005446 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.011491 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.004973 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005186 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.007435 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | 0.004180 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.004162 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.004564 |
| 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | 0.004138 |
| 2 1 2 1 | 2 4 2 5 | 117 88 | (-) 6874 | 0.003256 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.003530 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004272 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004572 |
| 2 1 2 1 | 2 7 2 5 | 117 91 | (+) 6877 | -0.004100 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.004308 |
| 2 1 2 1 | 2 9 2 5 | 117 93 | (+) 6879 | -0.004151 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | 0.004449 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.004279 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.003847 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.009047 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.015630 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.003292 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004059 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.010896 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.012364 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.006016 |
| 3 1 3 1 | 3 1 2 5 | 138 85 | (-) 9538 | 0.003747 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004185 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | -0.005446 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.011491 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.004973 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005186 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.007435 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | 0.004180 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.004162 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.004564 |
| 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | 0.004138 |
| 3 1 3 1 | 2 4 2 5 | 137 88 | (-) 9404 | 0.003256 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.003530 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004272 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004572 |
| 3 1 3 1 | 2 7 2 5 | 137 91 | (+) 9407 | -0.004100 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.004308 |
| 3 1 3 1 | 2 9 2 5 | 137 93 | (+) 9409 | -0.004151 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.007137 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.003966 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005076 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005076 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.004415 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.004372 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.004372 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.007137 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004171 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.004736 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.003354 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.007633 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.010050 |
| 1 2 2 1 | 5 1 2 5 | 76 41 | (-) 13476 | -0.003759 |
| 1 2 2 1 | 9 2 2 5 | 80 42 | (-) 13787 | -0.003343 |
| 1 2 2 1 | 13 2 2 5 | 84 42 | (-) 14113 | -0.005010 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.003772 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004059 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.010050 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004272 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | 0.003759 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.005010 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.004531 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.004531 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.006899 |
| 4 1 3 2 | 1 13 2 2 | 97 84 | (+) 15325 | 0.006899 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004171 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.004736 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.003354 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004059 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.010050 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004272 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | 0.003759 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.005010 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.007633 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.010050 |
| 1 3 3 1 | 5 1 2 5 | 84 41 | (-) 19162 | 0.003759 |
| 1 3 3 1 | 9 2 2 5 | 88 42 | (-) 19505 | -0.003343 |
| 1 3 3 1 | 13 2 2 5 | 92 42 | (-) 19863 | 0.005010 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.003772 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.004531 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.004531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003248
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3209392004 8.7331998896
2 0.4752419488 12.9319912610
3 0.5654541152 15.3867891808
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.030837496395009
@@ 2 2 -459.876534747992025
@@ 2 3 -459.786322581611557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9244 %
Double Excitation Contribution : 3.0756 %
||T1||/||T2|| : 5.6138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.944572 |
| 1 2 | 2 2 | 73 | | -0.212558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.053455 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.044114 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.037133 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.049735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0884 %
Double Excitation Contribution : 2.9116 %
||T1||/||T2|| : 5.7746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.216351 |
| 1 2 | 2 2 | 73 | | 0.926425 |
| 1 2 | 3 2 | 74 | | 0.211045 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.057183 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.038487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197067
Printed all double excitations greater than 0.034127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1377 %
Double Excitation Contribution : 2.8623 %
||T1||/||T2|| : 5.8255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.216481 |
| 1 2 | 3 2 | 74 | | 0.956107 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.067493 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.047409 |
| 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.034280 |
| 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.034280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197117
Printed all double excitations greater than 0.033837
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2982080046 8.1146525869
2 0.4477207544 12.1831014657
3 0.5498680894 14.9626718459
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.053568692204863
@@ 2 2 -459.904055942414686
@@ 2 3 -459.801908607359394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1494 %
Double Excitation Contribution (+/-): 0.2145 % / 0.6361 %
||T1||/||T2|| : 10.7965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.925233 |
| 1 2 | 2 2 | 73 | | -0.298835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.026632 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.018647 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.020322 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.021829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1780 %
Double Excitation Contribution (+/-): 0.2250 % / 0.5970 %
||T1||/||T2|| : 10.9842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.295819 |
| 1 2 | 2 2 | 73 | | 0.897067 |
| 1 2 | 3 2 | 74 | | 0.278257 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.018479 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.018890 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.018371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1738 %
Double Excitation Contribution (+/-): 0.2180 % / 0.6083 %
||T1||/||T2|| : 10.9558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.272972 |
| 1 2 | 3 2 | 74 | | 0.948265 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.024546 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018180
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3209392004 8.7331998896
2 0.4752419488 12.9319912610
3 0.5654541152 15.3867891808
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.030837496395066
@@ 3 2 -459.876534747992082
@@ 3 3 -459.786322581611557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9244 %
Double Excitation Contribution : 3.0756 %
||T1||/||T2|| : 5.6138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.944572 |
| 1 3 | 2 2 | 81 | | -0.212558 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.037133 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.049735 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.044114 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.053455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0884 %
Double Excitation Contribution : 2.9116 %
||T1||/||T2|| : 5.7746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.216351 |
| 1 3 | 2 2 | 81 | | 0.926425 |
| 1 3 | 3 2 | 82 | | 0.211045 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.038487 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.057183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197067
Printed all double excitations greater than 0.034127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1377 %
Double Excitation Contribution : 2.8623 %
||T1||/||T2|| : 5.8255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.216481 |
| 1 3 | 3 2 | 82 | | 0.956107 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.034280 |
| 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.034280 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.047409 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.067493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197117
Printed all double excitations greater than 0.033837
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2982080046 8.1146525869
2 0.4477207544 12.1831014657
3 0.5498680894 14.9626718459
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.053568692204863
@@ 3 2 -459.904055942414686
@@ 3 3 -459.801908607359451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1494 %
Double Excitation Contribution (+/-): 0.2145 % / 0.6361 %
||T1||/||T2|| : 10.7965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.925233 |
| 1 3 | 2 2 | 81 | | -0.298835 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.021829 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.020322 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.026632 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.018647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1780 %
Double Excitation Contribution (+/-): 0.2250 % / 0.5970 %
||T1||/||T2|| : 10.9842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.295819 |
| 1 3 | 2 2 | 81 | | 0.897067 |
| 1 3 | 3 2 | 82 | | 0.278257 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.018371 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.018890 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.018479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1738 %
Double Excitation Contribution (+/-): 0.2180 % / 0.6083 %
||T1||/||T2|| : 10.9558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.272972 |
| 1 3 | 3 2 | 82 | | 0.948265 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023278 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.024546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018180
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6108863251 16.6230625017
2 0.6135025943 16.6942548076
3 0.6484813080 17.6460740257
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.740890371645833
@@ 4 2 -459.738274102463492
@@ 4 3 -459.703295388749780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4286 %
Double Excitation Contribution : 2.5714 %
||T1||/||T2|| : 6.1554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.694731 |
| 3 2 | 1 2 | 31 | | 0.694719 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044830 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.038880 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044832 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.038882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.032071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5563 %
Double Excitation Contribution : 2.4437 %
||T1||/||T2|| : 6.3183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.693153 |
| 3 2 | 1 2 | 31 | | -0.693150 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036505 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036505 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036505 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7052 %
Double Excitation Contribution : 2.2948 %
||T1||/||T2|| : 6.5251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.693049 |
| 3 2 | 2 2 | 32 | | -0.693067 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.030857 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.030857 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.030856 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.030856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.030297
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5909223692 16.0798156267
2 0.6152609161 16.7421011770
3 0.6192504103 16.8506608359
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.760854327568666
@@ 4 2 -459.736515780690809
@@ 4 3 -459.732526286511245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3302 %
Double Excitation Contribution (+/-): 0.1723 % / 0.4975 %
||T1||/||T2|| : 12.1781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.695210 |
| 3 2 | 1 2 | 31 | | 0.695211 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016834 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2211 %
Double Excitation Contribution (+/-): 0.1745 % / 0.6044 %
||T1||/||T2|| : 11.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.699343 |
| 3 2 | 1 2 | 31 | | -0.699342 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021467 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4327 %
Double Excitation Contribution (+/-): 0.1383 % / 0.4290 %
||T1||/||T2|| : 13.2388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.692563 |
| 3 2 | 2 2 | 32 | | 0.692560 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004233 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004233 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005559 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005559 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.004878 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.007950 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.005492 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.014305 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.003187 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.003315 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.004160 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.003301 |
| 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | 0.004319 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | (-) 4184 | -0.003379 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003480 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.004654 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006871 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.005492 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.014304 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003480 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.004654 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.003187 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006871 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.003314 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.004879 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.007950 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.004160 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.003301 |
| 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | -0.004319 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | (-) 9142 | -0.003379 |
| 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.004663 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003314 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004501 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003314 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.005856 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | 0.004244 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.003827 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.005345 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.005858 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | 0.003814 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | 0.004244 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.003274 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.003826 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | (-) 8379 | 0.003487 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | 0.004501 |
| 1 1 3 2 | 5 13 2 2 | 84 84 | (-) 8384 | -0.003477 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004501 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | (-) 8676 | 0.003487 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | -0.004764 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | 0.004501 |
| 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | -0.004682 |
| 1 1 3 2 | 18 21 1 2 | 76 92 | (-) 9176 | 0.003477 |
| 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | 0.003418 |
| 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.004663 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.003595 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.006555 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.008431 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | -0.003067 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.007228 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.004557 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.004913 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.004445 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005138 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005776 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005251 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003165 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003964 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007541 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | 0.004159 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.003651 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.003589 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.005474 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.004573 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.003436 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | -0.003628 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | 0.003580 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | (+) 14592 | 0.003100 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | 0.004282 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.004070 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.006612 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004195 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003081 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.003767 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.003032 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.005408 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.003550 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.004189 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005457 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.010053 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.004155 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004085 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.004877 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.007596 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005283 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.007453 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003194 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.003737 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | 0.003706 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | -0.005999 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.003032 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.004189 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005457 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.003595 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.006555 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.008431 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | -0.003067 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.007227 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.004557 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.003550 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007542 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | 0.004159 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.003651 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.003590 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.005475 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.004573 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.003437 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | -0.003628 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | 0.003580 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | (+) 17492 | -0.003100 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | -0.004282 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.005408 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.004913 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.004446 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005776 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.004877 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.007596 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005283 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.007454 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003194 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.003737 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | 0.003706 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | -0.005999 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003964 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.010053 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.004155 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004085 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.004070 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005138 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.006613 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004196 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003081 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005251 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003165 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.003767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.003013
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3517766967755733
Iter. 1: Coupled cluster CCSD energy : -460.3648398596075140
Iter. 2: Coupled cluster CCSD energy : -460.3691272186279662
Iter. 3: Coupled cluster CCSD energy : -460.3690630093964842
Iter. 4: Coupled cluster CCSD energy : -460.3690674955346367
Iter. 5: Coupled cluster CCSD energy : -460.3690716155904852
Iter. 6: Coupled cluster CCSD energy : -460.3690714795059762
Iter. 7: Coupled cluster CCSD energy : -460.3690716467209540
Iter. 8: Coupled cluster CCSD energy : -460.3690716513073085
CCSD energy converged to within 0.10D-07 is -460.369071651307
Final 2-norm of the CC vector function: 2.00912455D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1052985325
Total RSTAR energy: -460.3517766968
Total CCSD energy: -460.3690716513
+--------------------------------------------+
! 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: 22660
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 0.4886480518 13.2967898799
2 0.6055984782 16.4791728673
3 0.6289494098 17.1145840393
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.880423599547896
@@ 1 2 -459.763473173104501
@@ 1 3 -459.740122241486347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2968 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 | 1 5 | 85 | | 0.942318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.047016 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.051830 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.060095 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.042323 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.045234 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.045234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.195541
Printed all double excitations greater than 0.041999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6692 %
Double Excitation Contribution : 3.3308 %
||T1||/||T2|| : 5.3873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.691611 |
| 3 3 | 1 2 | 136 | | -0.691611 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.051710 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.051710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196641
Printed all double excitations greater than 0.036501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4951 %
Double Excitation Contribution : 4.5049 %
||T1||/||T2|| : 4.6042
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 | 86 | | 0.824307 |
| 2 2 | 2 2 | 117 | | -0.324167 |
| 3 3 | 2 2 | 137 | | -0.324167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.058177 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.044963 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.044963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042449
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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 0.4108201150 11.1789839894
2 0.5590057173 15.2113193481
3 0.5719260925 15.5629006414
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.958251536345529
@@ 1 2 -459.810065934041631
@@ 1 3 -459.797145558856471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0668 %
Double Excitation Contribution (+/-): 0.1885 % / 0.7448 %
||T1||/||T2|| : 10.3031
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 | 85 | | 0.878673 |
| 1 1 | 2 5 | 86 | | -0.380121 |
| 1 1 | 4 5 | 88 | | -0.234628 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.023515 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020121 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3333 %
Double Excitation Contribution (+/-): 0.2309 % / 0.4358 %
||T1||/||T2|| : 12.2065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.674328 |
| 3 3 | 1 2 | 136 | | 0.674328 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.028108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1083 %
Double Excitation Contribution (+/-): 0.1929 % / 0.6988 %
||T1||/||T2|| : 10.5423
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 | 85 | | 0.323579 |
| 1 1 | 2 5 | 86 | | 0.601442 |
| 2 2 | 2 2 | 117 | | 0.467544 |
| 3 3 | 2 2 | 137 | | 0.467544 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.018989 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.018989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018886
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.3177495444 8.6464049361
2 0.4714217683 12.8280388610
3 0.5605758556 15.2540449852
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.051322106875034
@@ 2 2 -459.897649883050235
@@ 2 3 -459.808495795719182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6522 %
Double Excitation Contribution : 4.3478 %
||T1||/||T2|| : 4.6904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.934277 |
| 1 2 | 2 2 | 73 | | -0.223824 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.058750 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.043096 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.050488 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.060931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195604
Printed all double excitations greater than 0.041703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9300 %
Double Excitation Contribution : 4.0700 %
||T1||/||T2|| : 4.8549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.229800 |
| 1 2 | 2 2 | 73 | | 0.914578 |
| 1 2 | 3 2 | 74 | | 0.220575 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.044530 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.066563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195888
Printed all double excitations greater than 0.040348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8584 %
Double Excitation Contribution : 4.1416 %
||T1||/||T2|| : 4.8110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.225599 |
| 1 2 | 3 2 | 74 | | 0.946795 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.081278 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.051985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195815
Printed all double excitations greater than 0.040702
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.2958802481 8.0513111109
2 0.4451406770 12.1128939894
3 0.5460726933 14.8593938634
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.073191403219255
@@ 2 2 -459.923930974303346
@@ 2 3 -459.822998958027483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8989 %
Double Excitation Contribution (+/-): 0.1932 % / 0.9079 %
||T1||/||T2|| : 9.4771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.920589 |
| 1 2 | 2 2 | 73 | | -0.306614 |
| 1 2 | 4 2 | 75 | | -0.201021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.029848 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.026668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9693 %
Double Excitation Contribution (+/-): 0.2050 % / 0.8257 %
||T1||/||T2|| : 9.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.302497 |
| 1 2 | 2 2 | 73 | | 0.891215 |
| 1 2 | 3 2 | 74 | | 0.286523 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.021775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9011 %
Double Excitation Contribution (+/-): 0.2074 % / 0.8915 %
||T1||/||T2|| : 9.4870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.280586 |
| 1 2 | 3 2 | 74 | | 0.944425 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029410 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.026852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020965
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.3177495444 8.6464049361
2 0.4714217683 12.8280388610
3 0.5605758556 15.2540449852
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.051322106875034
@@ 3 2 -459.897649883050292
@@ 3 3 -459.808495795719239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6522 %
Double Excitation Contribution : 4.3478 %
||T1||/||T2|| : 4.6904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.934277 |
| 1 3 | 2 2 | 81 | | -0.223824 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.050488 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.060931 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.043096 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.058750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195604
Printed all double excitations greater than 0.041703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9300 %
Double Excitation Contribution : 4.0700 %
||T1||/||T2|| : 4.8549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.229800 |
| 1 3 | 2 2 | 81 | | 0.914578 |
| 1 3 | 3 2 | 82 | | 0.220575 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.066563 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.044530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195888
Printed all double excitations greater than 0.040348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8584 %
Double Excitation Contribution : 4.1416 %
||T1||/||T2|| : 4.8110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.225599 |
| 1 3 | 3 2 | 82 | | 0.946795 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.051985 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.081278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195815
Printed all double excitations greater than 0.040702
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.2958802481 8.0513111109
2 0.4451406770 12.1128939894
3 0.5460726933 14.8593938634
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.073191403219255
@@ 3 2 -459.923930974303346
@@ 3 3 -459.822998958027483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8989 %
Double Excitation Contribution (+/-): 0.1932 % / 0.9079 %
||T1||/||T2|| : 9.4771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.920589 |
| 1 3 | 2 2 | 81 | | -0.306614 |
| 1 3 | 4 2 | 83 | | -0.201021 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.026668 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.029848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9693 %
Double Excitation Contribution (+/-): 0.2050 % / 0.8257 %
||T1||/||T2|| : 9.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.302497 |
| 1 3 | 2 2 | 81 | | 0.891215 |
| 1 3 | 3 2 | 82 | | 0.286523 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.021775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9011 %
Double Excitation Contribution (+/-): 0.2074 % / 0.8915 %
||T1||/||T2|| : 9.4870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.280586 |
| 1 3 | 3 2 | 82 | | 0.944425 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.026852 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020965
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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 0.6055983657 16.4791698072
2 0.6077972149 16.5390035371
3 0.6410043105 17.4426145729
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.763473285563066
@@ 4 2 -459.761274436382223
@@ 4 3 -459.728067340820985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0512 %
Double Excitation Contribution : 3.9488 %
||T1||/||T2|| : 4.9319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.689397 |
| 3 2 | 1 2 | 31 | | 0.689396 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057010 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.046080 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057010 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.046080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196011
Printed all double excitations greater than 0.039743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2260 %
Double Excitation Contribution : 3.7740 %
||T1||/||T2|| : 5.0495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687793 |
| 3 2 | 1 2 | 31 | | -0.687792 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.043539 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.043539 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.043539 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.043539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196190
Printed all double excitations greater than 0.038853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2527 %
Double Excitation Contribution : 3.7473 %
||T1||/||T2|| : 5.0681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.687131 |
| 3 2 | 2 2 | 32 | | -0.687131 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.038759 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.038759 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.038759 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.038759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196217
Printed all double excitations greater than 0.038716
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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 0.5873637682 15.9829811668
2 0.6088611630 16.5679550361
3 0.6146626571 16.7258217220
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.781707883134857
@@ 4 2 -459.760210488338544
@@ 4 3 -459.754408994203231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0797 %
Double Excitation Contribution (+/-): 0.1661 % / 0.7542 %
||T1||/||T2|| : 10.3760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.693591 |
| 3 2 | 1 2 | 31 | | 0.693591 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.020269 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.020269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8450 %
Double Excitation Contribution (+/-): 0.1761 % / 0.9788 %
||T1||/||T2|| : 9.2510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.697482 |
| 3 2 | 1 2 | 31 | | -0.697482 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.027109 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.027109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1604 %
Double Excitation Contribution (+/-): 0.1320 % / 0.7076 %
||T1||/||T2|| : 10.8674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.691338 |
| 3 2 | 2 2 | 32 | | 0.691338 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.019563 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.019563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018326
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3690716513073085
Iter. 1: Coupled cluster CC3 energy : -460.3771656296839296
Iter. 2: Coupled cluster CC3 energy : -460.3775259095868932
Iter. 3: Coupled cluster CC3 energy : -460.3776420384884318
Iter. 4: Coupled cluster CC3 energy : -460.3776472732112666
Iter. 5: Coupled cluster CC3 energy : -460.3776456061484055
Iter. 6: Coupled cluster CC3 energy : -460.3776456309154241
Iter. 7: Coupled cluster CC3 energy : -460.3776456688748340
Iter. 8: Coupled cluster CC3 energy : -460.3776456391080387
Iter. 9: Coupled cluster CC3 energy : -460.3776456396743129
CC3 energy converged to within 0.10D-07 is -460.377645639674
Final 2-norm of the CC vector function: 1.63170824D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1052985325
Total RSTAR energy: -460.3690716513
Total CC3 energy: -460.3776456397
+--------------------------------------------+
! 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: 22660
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= 0.628949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4862189559 13.2306908180
2 0.6036521680 16.4262110715
3 0.6273383829 17.0707457678
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.891426683815439
@@ 1 2 -459.773993471715812
@@ 1 3 -459.750307256735084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6553 %
Double Excitation Contribution : 5.3447 %
||T1||/||T2|| : 4.2083
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 | 85 | | 0.938078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.051132 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.060787 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.066386 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.047422 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049605 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.048707 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049605 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.048707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.194582
Printed all double excitations greater than 0.046237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0716 %
Double Excitation Contribution : 3.9284 %
||T1||/||T2|| : 4.9453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.689673 |
| 3 3 | 1 2 | 136 | | -0.689673 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056063 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196032
Printed all double excitations greater than 0.039640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6490 %
Double Excitation Contribution : 5.3510 %
||T1||/||T2|| : 4.2057
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 | 86 | | 0.822897 |
| 2 2 | 2 2 | 117 | | -0.320094 |
| 3 3 | 2 2 | 137 | | -0.320094 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.062961 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.048702 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.048702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.194575
Printed all double excitations greater than 0.046265
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= 0.627338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486220 13.230715
2 0.603653 16.426240
3 0.627340 17.070784
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.750305870003672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6553 %
Double Excitation Contribution : 5.3447 %
||T1||/||T2|| : 4.2083
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 | 85 | | 0.938079 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.051132 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.060787 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.066386 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.047422 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049605 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.048707 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049605 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.048707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.194582
Printed all double excitations greater than 0.046237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0716 %
Double Excitation Contribution : 3.9284 %
||T1||/||T2|| : 4.9453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.689673 |
| 3 3 | 1 2 | 136 | | -0.689673 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056063 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196032
Printed all double excitations greater than 0.039640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6490 %
Double Excitation Contribution : 5.3510 %
||T1||/||T2|| : 4.2057
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 | 86 | | 0.822898 |
| 2 2 | 2 2 | 117 | | -0.320094 |
| 3 3 | 2 2 | 137 | | -0.320094 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.062961 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.048702 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.048702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.194575
Printed all double excitations greater than 0.046265
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= 0.603653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486251 13.231561
2 0.603684 16.427068
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.773961983930974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6635 %
Double Excitation Contribution : 5.3365 %
||T1||/||T2|| : 4.2117
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 | 85 | | 0.938127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.051093 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.060709 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.066324 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.047396 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049561 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.048630 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049561 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.048630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.194590
Printed all double excitations greater than 0.046202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0766 %
Double Excitation Contribution : 3.9234 %
||T1||/||T2|| : 4.9485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.689691 |
| 3 3 | 1 2 | 136 | | -0.689691 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056020 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196037
Printed all double excitations greater than 0.039615
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486395 13.235492
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486395 13.235489
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 -459.891250339659052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7093 %
Double Excitation Contribution : 5.2907 %
||T1||/||T2|| : 4.2310
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 | 85 | | 0.938382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.050918 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.060230 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.066048 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.047178 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049390 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.048223 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049390 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.048223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.194637
Printed all double excitations greater than 0.046003
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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= 0.571926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4102320982 11.1629832393
2 0.5582910166 15.1918713527
3 0.5711727991 15.5424024859
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.967413541477526
@@ 1 2 -459.819354623109405
@@ 1 3 -459.806472840599895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9009 %
Double Excitation Contribution (+/-): 0.2228 % / 0.8763 %
||T1||/||T2|| : 9.4858
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 | 85 | | 0.878876 |
| 1 1 | 2 5 | 86 | | -0.378092 |
| 1 1 | 4 5 | 88 | | -0.233974 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.025725 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021943 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2333 %
Double Excitation Contribution (+/-): 0.2710 % / 0.4957 %
||T1||/||T2|| : 11.3767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.673524 |
| 3 3 | 1 2 | 136 | | 0.673524 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.031464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9499 %
Double Excitation Contribution (+/-): 0.2301 % / 0.8200 %
||T1||/||T2|| : 9.7070
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 | 85 | | 0.327323 |
| 1 1 | 2 5 | 86 | | 0.619281 |
| 2 2 | 2 2 | 117 | | 0.451039 |
| 3 3 | 2 2 | 137 | | 0.451039 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.020769 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.020769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020495
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= 0.571173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410232 11.162976
2 0.558291 15.191873
3 0.571173 15.542401
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 -459.806472910796401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9009 %
Double Excitation Contribution (+/-): 0.2228 % / 0.8763 %
||T1||/||T2|| : 9.4858
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 | 85 | | 0.878876 |
| 1 1 | 2 5 | 86 | | -0.378091 |
| 1 1 | 4 5 | 88 | | -0.233974 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.025725 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021943 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2333 %
Double Excitation Contribution (+/-): 0.2710 % / 0.4957 %
||T1||/||T2|| : 11.3767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.673524 |
| 3 3 | 1 2 | 136 | | 0.673524 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.031464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9499 %
Double Excitation Contribution (+/-): 0.2301 % / 0.8200 %
||T1||/||T2|| : 9.7070
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 | 85 | | 0.327322 |
| 1 1 | 2 5 | 86 | | 0.619282 |
| 2 2 | 2 2 | 117 | | 0.451040 |
| 3 3 | 2 2 | 137 | | 0.451040 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.020769 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.020769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020495
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= 0.558291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410228 11.162859
2 0.558292 15.191903
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.819353460954687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9009 %
Double Excitation Contribution (+/-): 0.2228 % / 0.8763 %
||T1||/||T2|| : 9.4858
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 | 85 | | 0.878877 |
| 1 1 | 2 5 | 86 | | -0.378091 |
| 1 1 | 4 5 | 88 | | -0.233974 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.025725 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021943 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2333 %
Double Excitation Contribution (+/-): 0.2710 % / 0.4957 %
||T1||/||T2|| : 11.3767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.673524 |
| 3 3 | 1 2 | 136 | | 0.673524 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.031464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017512
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410349 11.166153
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410349 11.166154
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.967297025483504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9103 %
Double Excitation Contribution (+/-): 0.2208 % / 0.8689 %
||T1||/||T2|| : 9.5273
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 | 85 | | 0.878942 |
| 1 1 | 2 5 | 86 | | -0.378063 |
| 1 1 | 4 5 | 88 | | -0.233980 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.025606 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021853 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020878
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.560576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3150458481 8.5728336177
2 0.4695949687 12.7783291176
3 0.5582576052 15.1909621838
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.062599791528044
@@ 2 2 -459.908050670927707
@@ 2 3 -459.819388034454960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8017 %
Double Excitation Contribution : 5.1983 %
||T1||/||T2|| : 4.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.929254 |
| 1 2 | 2 2 | 73 | | -0.225799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.065759 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.050550 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.054871 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.073310 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | -0.046901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194732
Printed all double excitations greater than 0.045599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2048 %
Double Excitation Contribution : 4.7952 %
||T1||/||T2|| : 4.4558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.228907 |
| 1 2 | 2 2 | 73 | | 0.911134 |
| 1 2 | 3 2 | 74 | | 0.220193 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.048394 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.074202 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.044818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195146
Printed all double excitations greater than 0.043796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1086 %
Double Excitation Contribution : 4.8914 %
||T1||/||T2|| : 4.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.226908 |
| 1 2 | 3 2 | 74 | | 0.942589 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.088791 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044233
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= 0.558258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315048 8.572887
2 0.469596 12.778363
3 0.558259 15.191005
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.819386453113680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8017 %
Double Excitation Contribution : 5.1983 %
||T1||/||T2|| : 4.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.929256 |
| 1 2 | 2 2 | 73 | | -0.225792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.065760 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.050550 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.054871 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.073310 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | -0.046901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194732
Printed all double excitations greater than 0.045599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2048 %
Double Excitation Contribution : 4.7952 %
||T1||/||T2|| : 4.4558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.228897 |
| 1 2 | 2 2 | 73 | | 0.911136 |
| 1 2 | 3 2 | 74 | | 0.220191 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.048394 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.074202 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.044818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195146
Printed all double excitations greater than 0.043796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1086 %
Double Excitation Contribution : 4.8914 %
||T1||/||T2|| : 4.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.226903 |
| 1 2 | 3 2 | 74 | | 0.942591 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.088791 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044233
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= 0.469596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315167 8.576131
2 0.469688 12.780870
Converged root to diff. -0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.907957289668502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8322 %
Double Excitation Contribution : 5.1678 %
||T1||/||T2|| : 4.2838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.929472 |
| 1 2 | 2 2 | 73 | | -0.225612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.065453 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.050222 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.054739 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.072827 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | -0.046742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194764
Printed all double excitations greater than 0.045465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2308 %
Double Excitation Contribution : 4.7692 %
||T1||/||T2|| : 4.4685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.228802 |
| 1 2 | 2 2 | 73 | | 0.911302 |
| 1 2 | 3 2 | 74 | | 0.220189 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.048294 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.073911 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.044587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195173
Printed all double excitations greater than 0.043677
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315366 8.581537
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315366 8.581533
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 -460.062280094798552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8790 %
Double Excitation Contribution : 5.1210 %
||T1||/||T2|| : 4.3044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.929790 |
| 1 2 | 2 2 | 73 | | -0.225373 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.064999 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.049735 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.054536 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.072084 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | -0.046485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.194812
Printed all double excitations greater than 0.045259
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.546073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2941189311 8.0033832375
2 0.4439887515 12.0815485033
3 0.5442546078 14.8099212410
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.083526708576869
@@ 2 2 -459.933656888126620
@@ 2 3 -459.833391031871088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6824 %
Double Excitation Contribution (+/-): 0.2351 % / 1.0825 %
||T1||/||T2|| : 8.6543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.919509 |
| 1 2 | 2 2 | 73 | | -0.306351 |
| 1 2 | 4 2 | 75 | | -0.201418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.033726 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.024013 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.032082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7601 %
Double Excitation Contribution (+/-): 0.2579 % / 0.9819 %
||T1||/||T2|| : 8.9250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.300643 |
| 1 2 | 2 2 | 73 | | 0.891408 |
| 1 2 | 3 2 | 74 | | 0.284879 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.024206 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.022511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6703 %
Double Excitation Contribution (+/-): 0.2541 % / 1.0756 %
||T1||/||T2|| : 8.6141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.280650 |
| 1 2 | 3 2 | 74 | | 0.943283 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.026924 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.032432 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.030341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023063
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= 0.544255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294118 8.003366
2 0.443988 12.081520
3 0.544254 14.809906
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.833391604478948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6824 %
Double Excitation Contribution (+/-): 0.2351 % / 1.0825 %
||T1||/||T2|| : 8.6543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.919512 |
| 1 2 | 2 2 | 73 | | -0.306342 |
| 1 2 | 4 2 | 75 | | -0.201418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.033726 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.024014 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.032082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7602 %
Double Excitation Contribution (+/-): 0.2579 % / 0.9819 %
||T1||/||T2|| : 8.9250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.300632 |
| 1 2 | 2 2 | 73 | | 0.891413 |
| 1 2 | 3 2 | 74 | | 0.284876 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.024206 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.022511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6703 %
Double Excitation Contribution (+/-): 0.2541 % / 1.0756 %
||T1||/||T2|| : 8.6141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.280645 |
| 1 2 | 3 2 | 74 | | 0.943285 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.026924 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.032432 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.030341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023063
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= 0.443988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294227 8.006324
2 0.444066 12.083644
Converged root to diff. -0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.933579866252103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6911 %
Double Excitation Contribution (+/-): 0.2333 % / 1.0756 %
||T1||/||T2|| : 8.6832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.919620 |
| 1 2 | 2 2 | 73 | | -0.306197 |
| 1 2 | 4 2 | 75 | | -0.201366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.033546 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.023849 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.031851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7689 %
Double Excitation Contribution (+/-): 0.2556 % / 0.9755 %
||T1||/||T2|| : 8.9570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.300547 |
| 1 2 | 2 2 | 73 | | 0.891493 |
| 1 2 | 3 2 | 74 | | 0.284864 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.024107 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.022387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022191
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294383 8.010566
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294383 8.010567
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 -460.083262718409458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7027 %
Double Excitation Contribution (+/-): 0.2311 % / 1.0662 %
||T1||/||T2|| : 8.7227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.919750 |
| 1 2 | 2 2 | 73 | | -0.306026 |
| 1 2 | 4 2 | 75 | | -0.201324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.033311 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.023639 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.031513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022779
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.560576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3150458481 8.5728336177
2 0.4695949687 12.7783291176
3 0.5582576052 15.1909621838
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.062599791528044
@@ 3 2 -459.908050670927707
@@ 3 3 -459.819388034454960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8017 %
Double Excitation Contribution : 5.1983 %
||T1||/||T2|| : 4.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.929254 |
| 1 3 | 2 2 | 81 | | -0.225799 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.054871 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.073310 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | -0.046901 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.050550 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.065759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194732
Printed all double excitations greater than 0.045599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2048 %
Double Excitation Contribution : 4.7952 %
||T1||/||T2|| : 4.4558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.228907 |
| 1 3 | 2 2 | 81 | | 0.911134 |
| 1 3 | 3 2 | 82 | | 0.220193 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.044818 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.074202 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.048394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195146
Printed all double excitations greater than 0.043796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1086 %
Double Excitation Contribution : 4.8914 %
||T1||/||T2|| : 4.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.226908 |
| 1 3 | 3 2 | 82 | | 0.942589 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058860 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.088791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044233
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= 0.558258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315048 8.572887
2 0.469596 12.778363
3 0.558259 15.191005
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.819386453113680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8017 %
Double Excitation Contribution : 5.1983 %
||T1||/||T2|| : 4.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.929256 |
| 1 3 | 2 2 | 81 | | -0.225792 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.054871 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.073310 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | -0.046901 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.050550 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.065760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194732
Printed all double excitations greater than 0.045599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2048 %
Double Excitation Contribution : 4.7952 %
||T1||/||T2|| : 4.4558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.228897 |
| 1 3 | 2 2 | 81 | | 0.911136 |
| 1 3 | 3 2 | 82 | | 0.220191 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.044818 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.074202 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.048394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195146
Printed all double excitations greater than 0.043796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1086 %
Double Excitation Contribution : 4.8914 %
||T1||/||T2|| : 4.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.226903 |
| 1 3 | 3 2 | 82 | | 0.942591 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058860 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.088791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044233
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= 0.469596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315167 8.576131
2 0.469688 12.780870
Converged root to diff. -0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.907957289668502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8322 %
Double Excitation Contribution : 5.1678 %
||T1||/||T2|| : 4.2838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.929472 |
| 1 3 | 2 2 | 81 | | -0.225612 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.054739 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.072827 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | -0.046742 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.050222 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.065453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194764
Printed all double excitations greater than 0.045465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2308 %
Double Excitation Contribution : 4.7692 %
||T1||/||T2|| : 4.4685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.228802 |
| 1 3 | 2 2 | 81 | | 0.911302 |
| 1 3 | 3 2 | 82 | | 0.220189 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.044587 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.073911 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.048294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195173
Printed all double excitations greater than 0.043677
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315366 8.581537
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315366 8.581533
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 -460.062280094798552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8790 %
Double Excitation Contribution : 5.1210 %
||T1||/||T2|| : 4.3044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.929790 |
| 1 3 | 2 2 | 81 | | -0.225373 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.054536 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.072084 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | -0.046485 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.049735 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.064999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.194812
Printed all double excitations greater than 0.045259
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.546073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2941189311 8.0033832375
2 0.4439887515 12.0815485033
3 0.5442546078 14.8099212410
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.083526708576869
@@ 3 2 -459.933656888126620
@@ 3 3 -459.833391031871088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6824 %
Double Excitation Contribution (+/-): 0.2351 % / 1.0825 %
||T1||/||T2|| : 8.6543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.919509 |
| 1 3 | 2 2 | 81 | | -0.306351 |
| 1 3 | 4 2 | 83 | | -0.201418 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.032082 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.024013 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.033726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7601 %
Double Excitation Contribution (+/-): 0.2579 % / 0.9819 %
||T1||/||T2|| : 8.9250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.300643 |
| 1 3 | 2 2 | 81 | | 0.891408 |
| 1 3 | 3 2 | 82 | | 0.284879 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.022511 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.024206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6703 %
Double Excitation Contribution (+/-): 0.2541 % / 1.0756 %
||T1||/||T2|| : 8.6141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.280650 |
| 1 3 | 3 2 | 82 | | 0.943283 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.026924 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.030341 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.032432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023063
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= 0.544255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294118 8.003366
2 0.443988 12.081520
3 0.544254 14.809906
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.833391604478948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6824 %
Double Excitation Contribution (+/-): 0.2351 % / 1.0825 %
||T1||/||T2|| : 8.6543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.919512 |
| 1 3 | 2 2 | 81 | | -0.306342 |
| 1 3 | 4 2 | 83 | | -0.201418 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.032082 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.024014 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.033726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7602 %
Double Excitation Contribution (+/-): 0.2579 % / 0.9819 %
||T1||/||T2|| : 8.9250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.300632 |
| 1 3 | 2 2 | 81 | | 0.891413 |
| 1 3 | 3 2 | 82 | | 0.284876 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.022511 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.024206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6703 %
Double Excitation Contribution (+/-): 0.2541 % / 1.0756 %
||T1||/||T2|| : 8.6141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.280645 |
| 1 3 | 3 2 | 82 | | 0.943285 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.026924 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.030341 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.032432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023063
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= 0.443988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294227 8.006324
2 0.444066 12.083644
Converged root to diff. -0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.933579866252103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6911 %
Double Excitation Contribution (+/-): 0.2333 % / 1.0756 %
||T1||/||T2|| : 8.6832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.919620 |
| 1 3 | 2 2 | 81 | | -0.306197 |
| 1 3 | 4 2 | 83 | | -0.201366 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.031851 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.023849 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.033546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7689 %
Double Excitation Contribution (+/-): 0.2556 % / 0.9755 %
||T1||/||T2|| : 8.9570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.300547 |
| 1 3 | 2 2 | 81 | | 0.891493 |
| 1 3 | 3 2 | 82 | | 0.284864 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.022387 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.024107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022191
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294383 8.010566
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294383 8.010567
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 -460.083262718409458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7027 %
Double Excitation Contribution (+/-): 0.2311 % / 1.0662 %
||T1||/||T2|| : 8.7227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.919750 |
| 1 3 | 2 2 | 81 | | -0.306026 |
| 1 3 | 4 2 | 83 | | -0.201324 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.031513 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.023639 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.033311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022779
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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= 0.641004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6036377512 16.4258187721
2 0.6059787633 16.4895209503
3 0.6402457618 17.4219734128
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.774007888452957
@@ 4 2 -459.771666876407153
@@ 4 3 -459.737399877887185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3441 %
Double Excitation Contribution : 4.6559 %
||T1||/||T2|| : 4.5253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687057 |
| 3 2 | 1 2 | 31 | | 0.687057 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060496 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051247 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060496 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5955 %
Double Excitation Contribution : 4.4045 %
||T1||/||T2|| : 4.6588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685863 |
| 3 2 | 1 2 | 31 | | -0.685863 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.048673 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.048673 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.048673 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.048673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7888 %
Double Excitation Contribution : 4.2112 %
||T1||/||T2|| : 4.7693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.685727 |
| 3 2 | 2 2 | 32 | | -0.685727 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009662 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009662 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.011149 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.011149 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009736 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009736 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.012545 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.020949 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.040788 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.015243 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.009442 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.040788 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009442 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.008659 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.016116 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | 0.018862 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.016116 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.018862 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.008516 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.040788 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.016116 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009442 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.018862 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.012545 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.008516 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.020949 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.008659 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.040788 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.016116 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.015243 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.009442 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | 0.018862 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.023490 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.015987 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.013760 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | -0.009943 |
| 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.010464 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.023490 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.023490 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.015987 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.015987 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.013760 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.013760 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.023490 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.015987 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.013760 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | -0.009943 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.010464 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | -0.009943 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | 0.009943 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.010464 |
| 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.010464 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.027627 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.010906 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.027627 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.010692 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | -0.011174 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.012096 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.012259 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.016904 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.010610 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011833 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.012572 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.011960 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.014233 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.009486 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011238 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.012572 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | 0.008475 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | 0.011960 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.008426 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.019019 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.009269 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.016904 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.008503 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.027627 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.012572 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.011960 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.014108 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.018212 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.029931 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.012259 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.013382 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.008395 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.016904 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010980 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.020317 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.019186 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.008406 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.015441 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.016904 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.014233 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.014108 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.018212 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.010906 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.027627 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.010692 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | 0.011174 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.009486 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011238 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.012572 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | -0.008475 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | 0.011960 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.012096 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.012259 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.016904 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.020317 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.019186 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.008406 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.015441 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.016904 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011833 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.029931 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.012259 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.013382 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.008395 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.016904 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010980 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.008426 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.019019 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.009269 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.010610 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.016904 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.008503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195744
Printed all double excitations greater than 0.008208
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= 0.640246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603638 16.425837
2 0.605979 16.489535
3 0.640246 17.421989
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.737399306972520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3441 %
Double Excitation Contribution : 4.6559 %
||T1||/||T2|| : 4.5253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687057 |
| 3 2 | 1 2 | 31 | | 0.687057 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060496 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051247 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060496 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5955 %
Double Excitation Contribution : 4.4045 %
||T1||/||T2|| : 4.6588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685863 |
| 3 2 | 1 2 | 31 | | -0.685863 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.048673 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.048673 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.048673 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.048673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7888 %
Double Excitation Contribution : 4.2112 %
||T1||/||T2|| : 4.7693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.685727 |
| 3 2 | 2 2 | 32 | | -0.685727 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009662 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009662 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.011149 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.011149 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009736 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009736 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.012545 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.020949 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.040788 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.015243 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.009442 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.040788 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009442 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.008659 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.016116 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | 0.018862 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.016116 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.018862 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.008516 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.040788 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.016116 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009442 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.018862 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.012545 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.008516 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.020949 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.008659 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.040788 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.016116 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.015243 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.009442 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | 0.018862 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.023490 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.015987 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.013760 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | -0.009943 |
| 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.010464 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.023490 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.023490 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.015987 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.015987 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.013760 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.013760 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.023490 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.015987 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.013760 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | -0.009943 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.010464 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | -0.009943 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | 0.009943 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.010464 |
| 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.010464 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.027627 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.010906 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.027627 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.010692 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | -0.011174 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.012096 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.012259 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.016904 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.010610 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011833 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.012572 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.011960 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.014233 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.009486 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011238 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.012572 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | 0.008475 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | 0.011960 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.008426 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.019019 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.009269 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.016904 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.008503 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.027627 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.012572 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.011960 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.014108 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.018212 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.029931 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.012259 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.013382 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.008395 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.016904 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010980 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.020317 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.019186 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.008406 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.015441 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.016904 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.014233 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.014108 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.018212 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.010906 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.027627 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.010692 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | 0.011174 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.009486 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011238 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.012572 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | -0.008475 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | 0.011960 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.012096 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.012259 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.016904 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.020317 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.019186 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.008406 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.015441 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.016904 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011833 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.029931 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.012259 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.013382 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.008395 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.016904 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010980 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.008426 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.019019 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.009269 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.010610 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.016904 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.008503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195744
Printed all double excitations greater than 0.008208
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= 0.605979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603679 16.426953
2 0.606015 16.490500
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.771630906113955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3539 %
Double Excitation Contribution : 4.6461 %
||T1||/||T2|| : 4.5303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687092 |
| 3 2 | 1 2 | 31 | | 0.687092 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060440 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051177 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060440 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195299
Printed all double excitations greater than 0.043109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6027 %
Double Excitation Contribution : 4.3973 %
||T1||/||T2|| : 4.6627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685889 |
| 3 2 | 1 2 | 31 | | -0.685889 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.048614 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.048614 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.048614 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.048614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.041940
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.603679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603681 16.427007
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.773964207046731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3539 %
Double Excitation Contribution : 4.6461 %
||T1||/||T2|| : 4.5303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687092 |
| 3 2 | 1 2 | 31 | | 0.687092 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060440 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051177 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060440 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195299
Printed all double excitations greater than 0.043109
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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= 0.614663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5859138516 15.9435269285
2 0.6073217458 16.5260653640
3 0.6143553434 16.7174592901
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.791731788121922
@@ 4 2 -459.770323893874831
@@ 4 3 -459.763290296295622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9218 %
Double Excitation Contribution (+/-): 0.1938 % / 0.8844 %
||T1||/||T2|| : 9.5787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.694159 |
| 3 2 | 1 2 | 31 | | 0.694159 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022864 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6070 %
Double Excitation Contribution (+/-): 0.2165 % / 1.1765 %
||T1||/||T2|| : 8.4136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.696892 |
| 3 2 | 1 2 | 31 | | -0.696892 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029040 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0434 %
Double Excitation Contribution (+/-): 0.1534 % / 0.8031 %
||T1||/||T2|| : 10.1754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.691358 |
| 3 2 | 2 2 | 32 | | 0.691358 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.020620 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.020620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019561
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= 0.614355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585914 15.943527
2 0.607322 16.526065
3 0.614355 16.717461
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.763290234790077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9218 %
Double Excitation Contribution (+/-): 0.1938 % / 0.8844 %
||T1||/||T2|| : 9.5787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.694159 |
| 3 2 | 1 2 | 31 | | 0.694159 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022864 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6070 %
Double Excitation Contribution (+/-): 0.2165 % / 1.1765 %
||T1||/||T2|| : 8.4136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.696892 |
| 3 2 | 1 2 | 31 | | -0.696892 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029040 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0434 %
Double Excitation Contribution (+/-): 0.1534 % / 0.8031 %
||T1||/||T2|| : 10.1754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.691358 |
| 3 2 | 2 2 | 32 | | 0.691358 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.020620 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.020620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019561
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= 0.607322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585914 15.943531
2 0.607321 16.526050
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.770324455564491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9218 %
Double Excitation Contribution (+/-): 0.1938 % / 0.8844 %
||T1||/||T2|| : 9.5787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.694159 |
| 3 2 | 1 2 | 31 | | 0.694159 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022864 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6070 %
Double Excitation Contribution (+/-): 0.2165 % / 1.1765 %
||T1||/||T2|| : 8.4136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.696892 |
| 3 2 | 1 2 | 31 | | -0.696892 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029040 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023605
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.585914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585940 15.944251
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.791705172120146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9233 %
Double Excitation Contribution (+/-): 0.1935 % / 0.8832 %
||T1||/||T2|| : 9.5852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.694164 |
| 3 2 | 1 2 | 31 | | 0.694165 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022843 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020753
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1052985325
Total MP2 energy: -460.3509377624
Total CC2 energy: -460.3517766968
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4924090 | 13.39913 | 108071.288 | 96.94 |
| ^1A1 | 2 | 0.6108862 | 16.62306 | 134074.033 | 97.84 |
| ^1A1 | 3 | 0.6353064 | 17.28757 | 139433.641 | 97.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4143410 | 11.27479 | 90937.333 | 99.32 |
| ^3A1 | 2 | 0.5609855 | 15.26519 | 123122.087 | 99.51 |
| ^3A1 | 3 | 0.5754103 | 15.65771 | 126287.973 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3209392 | 8.73320 | 70438.012 | 96.92 |
| ^1B1 | 2 | 0.4752419 | 12.93199 | 104303.551 | 97.09 |
| ^1B1 | 3 | 0.5654541 | 15.38679 | 124102.832 | 97.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2982080 | 8.11465 | 65449.091 | 99.15 |
| ^3B1 | 2 | 0.4477208 | 12.18310 | 98263.347 | 99.18 |
| ^3B1 | 3 | 0.5498681 | 14.96267 | 120682.095 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3209392 | 8.73320 | 70438.012 | 96.92 |
| ^1B2 | 2 | 0.4752419 | 12.93199 | 104303.551 | 97.09 |
| ^1B2 | 3 | 0.5654541 | 15.38679 | 124102.832 | 97.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2982080 | 8.11465 | 65449.091 | 99.15 |
| ^3B2 | 2 | 0.4477208 | 12.18310 | 98263.347 | 99.18 |
| ^3B2 | 3 | 0.5498681 | 14.96267 | 120682.095 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6108863 | 16.62306 | 134074.050 | 97.43 |
| ^1A2 | 2 | 0.6135026 | 16.69425 | 134648.254 | 97.56 |
| ^1A2 | 3 | 0.6484813 | 17.64607 | 142325.195 | 97.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5909224 | 16.07982 | 129692.468 | 99.33 |
| ^3A2 | 2 | 0.6152609 | 16.74210 | 135034.162 | 99.22 |
| ^3A2 | 3 | 0.6192504 | 16.85066 | 135909.754 | 99.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8593676736
2 ^1A1 -459.7408904496
3 ^1A1 -459.7164702748
1 ^3A1 -459.9374357148
2 ^3A1 -459.7907911847
3 ^3A1 -459.7763663481
1 ^1B1 -460.0308374964
2 ^1B1 -459.8765347480
3 ^1B1 -459.7863225816
1 ^3B1 -460.0535686922
2 ^3B1 -459.9040559424
3 ^3B1 -459.8019086074
1 ^1B2 -460.0308374964
2 ^1B2 -459.8765347480
3 ^1B2 -459.7863225816
1 ^3B2 -460.0535686922
2 ^3B2 -459.9040559424
3 ^3B2 -459.8019086074
1 ^1A2 -459.7408903716
2 ^1A2 -459.7382741025
3 ^1A2 -459.7032953887
1 ^3A2 -459.7608543276
2 ^3A2 -459.7365157807
3 ^3A2 -459.7325262865
Total SCF energy: -460.1052985325
Total RSTAR energy: -460.3517766968
Total CCSD energy: -460.3690716513
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4886481 | 13.29679 | 107245.850 | 95.59 |
| ^1A1 | 2 | 0.6055985 | 16.47917 | 132913.502 | 96.67 |
| ^1A1 | 3 | 0.6289494 | 17.11458 | 138038.439 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4108201 | 11.17898 | 90164.592 | 99.07 |
| ^3A1 | 2 | 0.5590057 | 15.21132 | 122687.573 | 99.33 |
| ^3A1 | 3 | 0.5719261 | 15.56290 | 125523.267 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3177495 | 8.64640 | 69737.963 | 95.65 |
| ^1B1 | 2 | 0.4714218 | 12.82804 | 103465.118 | 95.93 |
| ^1B1 | 3 | 0.5605759 | 15.25404 | 123032.178 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2958802 | 8.05131 | 64938.208 | 98.90 |
| ^3B1 | 2 | 0.4451407 | 12.11289 | 97697.085 | 98.97 |
| ^3B1 | 3 | 0.5460727 | 14.85939 | 119849.102 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3177495 | 8.64640 | 69737.963 | 95.65 |
| ^1B2 | 2 | 0.4714218 | 12.82804 | 103465.118 | 95.93 |
| ^1B2 | 3 | 0.5605759 | 15.25404 | 123032.178 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2958802 | 8.05131 | 64938.208 | 98.90 |
| ^3B2 | 2 | 0.4451407 | 12.11289 | 97697.085 | 98.97 |
| ^3B2 | 3 | 0.5460727 | 14.85939 | 119849.102 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6055984 | 16.47917 | 132913.477 | 96.05 |
| ^1A2 | 2 | 0.6077972 | 16.53900 | 133396.068 | 96.23 |
| ^1A2 | 3 | 0.6410043 | 17.44261 | 140684.183 | 96.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5873638 | 15.98298 | 128911.445 | 99.08 |
| ^3A2 | 2 | 0.6088612 | 16.56796 | 133629.578 | 98.85 |
| ^3A2 | 3 | 0.6146627 | 16.72582 | 134902.859 | 99.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8804235995
2 ^1A1 -459.7634731731
3 ^1A1 -459.7401222415
1 ^3A1 -459.9582515363
2 ^3A1 -459.8100659340
3 ^3A1 -459.7971455589
1 ^1B1 -460.0513221069
2 ^1B1 -459.8976498831
3 ^1B1 -459.8084957957
1 ^3B1 -460.0731914032
2 ^3B1 -459.9239309743
3 ^3B1 -459.8229989580
1 ^1B2 -460.0513221069
2 ^1B2 -459.8976498831
3 ^1B2 -459.8084957957
1 ^3B2 -460.0731914032
2 ^3B2 -459.9239309743
3 ^3B2 -459.8229989580
1 ^1A2 -459.7634732856
2 ^1A2 -459.7612744364
3 ^1A2 -459.7280673408
1 ^3A2 -459.7817078831
2 ^3A2 -459.7602104883
3 ^3A2 -459.7544089942
Total SCF energy: -460.1052985325
Total RSTAR energy: -460.3690716513
Total CC3 energy: -460.3776456397
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4863953 | 13.23549 | 106751.428 | 94.71 |
| ^1A1 | 2 | 0.6036837 | 16.42707 | 132493.247 | 96.08 |
| ^1A1 | 3 | 0.6273398 | 17.07078 | 137685.163 | 94.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4103486 | 11.16615 | 90061.110 | 98.91 |
| ^3A1 | 2 | 0.5582922 | 15.19190 | 122530.969 | 99.23 |
| ^3A1 | 3 | 0.5711727 | 15.54240 | 125357.923 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3153655 | 8.58153 | 69214.736 | 94.88 |
| ^1B1 | 2 | 0.4696884 | 12.78087 | 103084.677 | 95.23 |
| ^1B1 | 3 | 0.5582592 | 15.19101 | 122523.728 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2943829 | 8.01057 | 64609.583 | 98.70 |
| ^3B1 | 2 | 0.4440658 | 12.08364 | 97461.171 | 98.77 |
| ^3B1 | 3 | 0.5442540 | 14.80991 | 119449.953 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3153655 | 8.58153 | 69214.736 | 94.88 |
| ^1B2 | 2 | 0.4696884 | 12.78087 | 103084.677 | 95.23 |
| ^1B2 | 3 | 0.5582592 | 15.19101 | 122523.728 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2943829 | 8.01057 | 64609.583 | 98.70 |
| ^3B2 | 2 | 0.4440658 | 12.08364 | 97461.171 | 98.77 |
| ^3B2 | 3 | 0.5442540 | 14.80991 | 119449.953 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6036814 | 16.42701 | 132492.759 | 95.35 |
| ^1A2 | 2 | 0.6060147 | 16.49050 | 133004.859 | 95.60 |
| ^1A2 | 3 | 0.6402463 | 17.42199 | 140517.827 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5859405 | 15.94425 | 128599.067 | 98.92 |
| ^3A2 | 2 | 0.6073212 | 16.52605 | 133291.592 | 98.61 |
| ^3A2 | 3 | 0.6143554 | 16.71746 | 134835.425 | 99.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8912503397
2 ^1A1 -459.7739619839
3 ^1A1 -459.7503058700
1 ^3A1 -459.9672970255
2 ^3A1 -459.8193534610
3 ^3A1 -459.8064729108
1 ^1B1 -460.0622800948
2 ^1B1 -459.9079572897
3 ^1B1 -459.8193864531
1 ^3B1 -460.0832627184
2 ^3B1 -459.9335798663
3 ^3B1 -459.8333916045
1 ^1B2 -460.0622800948
2 ^1B2 -459.9079572897
3 ^1B2 -459.8193864531
1 ^3B2 -460.0832627184
2 ^3B2 -459.9335798663
3 ^3B2 -459.8333916045
1 ^1A2 -459.7739642070
2 ^1A2 -459.7716309061
3 ^1A2 -459.7373993070
1 ^3A2 -459.7917051721
2 ^3A2 -459.7703244556
3 ^3A2 -459.7632902348
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 4150.699 1053.596
Date and time (Linux) : Thu Jan 16 09:47:58 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 9 minutes 11 seconds
Total wall time used in DALTON: 17 minutes 34 seconds
Date and time (Linux) : Thu Jan 16 09:47:58 2020
Host name : nazare094.cluster
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