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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-11.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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 23 07:27:33 2020
Host name : nazare034.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
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-pVQZ
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 1.100
*******************************************************************
*********** 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-pVQZ"
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-pVQZ"
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 0.03081462 Isotope 1
1 : 0.00000000 0.00000000 -1.06918538 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-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
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 -1.0691853845
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0308146155
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 : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.331920 0.000000 1.000000 0.000000
IC 0.331920 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1522593.97 MHz ( 50.788268 cm-1)
@ Nuclear repulsion energy : 15.454545454545 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.54533692 -1.38610810 -4.62355896
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 1.75 seconds
Total CPU time used in HERMIT: 2.05 seconds
Total wall time used in HERMIT: 0.53 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
-104.885852 -10.739235 -8.078860 -2.668779 -0.611929
-0.237299 -0.222224 -0.025673 -0.006296
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 23 07:27:34 2020
Host name : nazare034.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 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** 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 )
CPU time used in FORMSUP is 0.79 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -458.186780312 3.29D+00 -4.58D+02 5 2 2 0
Virial theorem: -V/T = 1.996256
@ MULPOP H 1.22; Cl -1.22;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -458.608152692 8.61D-01 -4.21D-01 5 2 2 0
Virial theorem: -V/T = 1.986451
@ MULPOP H 0.31; Cl -0.31;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -458.633151260 1.79D-01 -2.50D-02 5 2 2 0
Virial theorem: -V/T = 1.989360
@ MULPOP H 0.15; Cl -0.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -458.635948296 4.60D-02 -2.80D-03 5 2 2 0
Virial theorem: -V/T = 1.989013
@ MULPOP H 0.15; Cl -0.15;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -458.636197821 9.04D-03 -2.50D-04 5 2 2 0
Virial theorem: -V/T = 1.989036
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 6 -458.636210848 2.29D-03 -1.30D-05 5 2 2 0
Virial theorem: -V/T = 1.989031
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 7 -458.636211695 3.90D-04 -8.46D-07 5 2 2 0
Virial theorem: -V/T = 1.989034
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 8 -458.636211713 9.22D-05 -1.76D-08 5 2 2 0
Virial theorem: -V/T = 1.989032
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 9 -458.636211713 7.10D-06 -7.72D-10 5 2 2 0
Virial theorem: -V/T = 1.989032
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 10 -458.636211713 7.16D-07 -5.46D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -458.636211713348 7.16D-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 -104.81623903 -10.62411811 -8.12305806 -1.32636084 -0.71680272
0.11402800 0.21957688 0.33680380 0.50676733 0.53222460
0.72148353 0.90993765 0.96590762 1.30110721 1.44817835
1.49006992 1.68179092 1.83229766 2.21975728 2.24803201
2.68286451 2.68780653 3.04978752 3.92450931 3.97920258
2 B1 -8.06016190 -0.50057155 0.28464737 0.47370615 0.91156194
1.07039071 1.32484804 1.54622258 1.88325537 2.28917858
2.50885311 3.52012170 3.87851735 4.09784859 4.27284675
4.60168122 5.29579679 5.99833155 7.06049880 7.79262127
8.30913318 9.45425285
3 B2 -8.06016190 -0.50057155 0.28464737 0.47370615 0.91156194
1.07039071 1.32484804 1.54622258 1.88325537 2.28917858
2.50885311 3.52012170 3.87851735 4.09784859 4.27284675
4.60168122 5.29579679 5.99833155 7.06049880 7.79262127
8.30913318 9.45425285
4 A2 0.50676733 1.44817835 1.49006992 2.68286451 3.92450931
3.97920258 4.14999636 4.83876082 7.52371633 8.69935802
10.00486878
E(LUMO) : 0.11402800 au (symmetry 1)
- E(HOMO) : -0.50057155 au (symmetry 2)
------------------------------------------
gap : 0.61459954 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.328 0.360
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -458.636211713348
@ Nuclear repulsion: 15.454545454545
@ Electronic energy: -474.090757167894
@ Final gradient norm: 0.000000716152
Date and time (Linux) : Thu Jan 23 07:27:34 2020
Host name : nazare034.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 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 -0.0004 -0.1103 -0.2096 1.3385 0.9549 0.1756 0.4276
2 H :s 0.0032 0.0750 0.1020 -0.0707 0.1094 2.5971 6.8787
3 H :s 0.0014 0.1285 0.1877 -0.6362 -0.2761 5.3711 30.7077
4 H :s 0.0002 0.0336 0.0616 -0.4013 -0.3237 -6.0856 1.4107
5 H :pz -0.0004 -0.0180 -0.0299 0.0223 0.0043 -0.1587 -0.0247
6 H :pz 0.0021 0.0414 0.0476 0.1034 0.1584 1.4001 1.8719
7 H :pz 0.0002 0.0160 0.0177 0.0068 0.0126 0.6510 5.7433
8 H :dxx -0.0000 0.0008 0.0018 -0.0040 -0.0045 -0.0139 -0.0094
9 H :dyy -0.0000 0.0008 0.0018 -0.0040 -0.0045 -0.0139 -0.0094
10 H :dzz 0.0000 -0.0041 -0.0083 0.0121 0.0090 0.0200 -0.0027
11 H :dxx 0.0002 0.0042 0.0062 -0.0078 -0.0059 0.0511 0.2924
12 H :dyy 0.0002 0.0042 0.0062 -0.0078 -0.0059 0.0511 0.2924
13 H :dzz 0.0002 0.0056 0.0061 0.0138 0.0164 0.1027 0.5212
14 H :fxxz -0.0001 -0.0022 -0.0024 -0.0047 -0.0079 -0.0835 -0.0058
15 H :fyyz -0.0001 -0.0022 -0.0024 -0.0047 -0.0079 -0.0835 -0.0058
16 H :fzzz -0.0001 -0.0038 -0.0055 0.0003 -0.0037 -0.0758 -0.0207
17 Cl :s 1.0000 -0.0004 0.0001 -0.0006 -0.0004 0.0027 -0.0025
18 Cl :s 0.0005 -1.0125 0.0282 -0.0242 -0.0107 0.0551 -0.0537
19 Cl :s 0.0008 -0.0464 -0.0176 0.8985 -0.3944 0.3775 -0.2599
20 Cl :s -0.0011 -0.0102 -0.0097 -0.1782 -0.2720 -2.8272 0.7916
21 Cl :s -0.0030 -0.0768 -0.0593 -0.0862 -0.1056 -7.1515 -32.0111
22 Cl :s -0.0002 0.0084 0.0087 -0.1031 -0.0554 14.2845 -0.9387
23 Cl :pz -0.0046 -0.0044 0.9529 0.0125 0.0226 0.1347 0.0147
24 Cl :pz -0.0152 -0.1033 -0.1378 -0.5249 -0.9375 0.4113 -0.2266
25 Cl :pz 0.0103 0.0619 0.0622 0.1489 0.1160 -0.0068 3.3839
26 Cl :pz 0.0091 0.0904 0.1024 0.3304 0.3942 5.7440 9.7280
27 Cl :pz 0.0034 0.0247 0.0321 0.1048 0.1053 -1.7684 3.1017
28 Cl :dxx -0.0002 0.0071 0.0035 -0.0190 -0.0273 -0.0229 0.0046
29 Cl :dyy -0.0002 0.0071 0.0035 -0.0190 -0.0273 -0.0229 0.0046
30 Cl :dzz -0.0002 0.0069 0.0074 0.0387 0.0480 -0.0807 0.1005
31 Cl :dxx 0.0003 -0.0117 -0.0235 0.0452 0.0402 -0.1805 0.6644
32 Cl :dyy 0.0003 -0.0117 -0.0235 0.0452 0.0402 -0.1805 0.6644
33 Cl :dzz -0.0001 -0.0179 -0.0414 -0.0126 -0.0778 -0.6102 -1.0101
34 Cl :dxx -0.0000 -0.0007 -0.0035 -0.0036 -0.0317 -1.7224 -1.2626
35 Cl :dyy -0.0000 -0.0007 -0.0035 -0.0036 -0.0317 -1.7224 -1.2626
36 Cl :dzz -0.0001 -0.0055 -0.0090 0.0134 -0.0019 -2.0139 -3.2050
37 Cl :fxxz -0.0004 0.0005 0.0033 -0.0085 -0.0062 -0.0591 -0.0119
38 Cl :fyyz -0.0004 0.0005 0.0033 -0.0085 -0.0062 -0.0591 -0.0119
39 Cl :fzzz -0.0003 0.0008 0.0038 -0.0171 -0.0117 -0.0093 0.0644
40 Cl :fxxz -0.0001 -0.0006 0.0012 -0.0207 -0.0271 -0.4471 0.0954
41 Cl :fyyz -0.0001 -0.0006 0.0012 -0.0207 -0.0271 -0.4471 0.0954
42 Cl :fzzz -0.0001 -0.0001 0.0016 -0.0251 -0.0301 -0.3680 0.3341
43 Cl :g500 -0.0000 0.0016 0.0018 -0.0049 -0.0062 -0.0107 0.0045
44 Cl :g500 -0.0001 0.0031 0.0036 -0.0098 -0.0125 -0.0214 0.0091
45 Cl :g500 -0.0000 0.0029 0.0043 -0.0019 0.0008 -0.0200 0.0738
46 Cl :g500 -0.0000 0.0016 0.0018 -0.0049 -0.0062 -0.0107 0.0045
47 Cl :g500 -0.0000 0.0029 0.0043 -0.0019 0.0008 -0.0200 0.0738
48 Cl :g500 -0.0000 0.0015 0.0026 0.0048 0.0082 -0.0190 0.0594
Orbital 8 9 10 11 12 13 14
1 H :s -0.2776 -0.0000 -0.0101 0.8992 -0.7531 -0.9756 0.8836
2 H :s 4.8433 -0.0000 -3.4863 -16.1626 1.5100 -16.0864 -1.0639
3 H :s 14.9107 -0.0000 6.5049 -90.8328 -13.1169 -56.9359 44.1198
4 H :s -5.9273 0.0000 7.7679 -0.6800 1.6136 4.4831 6.5399
5 H :pz -0.1605 0.0000 0.4155 0.4362 0.3916 0.3997 0.4514
6 H :pz 1.9900 -0.0000 -2.9940 -3.9322 1.0572 -6.2065 -2.9827
7 H :pz 3.3055 -0.0000 2.1248 -12.6392 3.8311 -12.2668 11.0131
8 H :dxx -0.0015 -0.0002 0.0289 0.0394 0.0164 0.0152 0.0408
9 H :dyy -0.0015 0.0002 0.0289 0.0394 0.0164 0.0152 0.0408
10 H :dzz 0.0330 -0.0000 -0.0456 -0.0182 -0.1299 -0.1144 0.0022
11 H :dxx 0.3162 0.0425 0.1017 -0.9840 -0.7490 -1.0352 0.7533
12 H :dyy 0.3162 -0.0425 0.1017 -0.9840 -0.7490 -1.0352 0.7533
13 H :dzz 0.5678 -0.0000 0.0126 -0.7653 0.1154 -1.8797 0.9636
14 H :fxxz -0.0641 0.0065 0.2056 0.2040 0.2332 0.1733 0.2369
15 H :fyyz -0.0641 -0.0065 0.2056 0.2040 0.2332 0.1733 0.2369
16 H :fzzz -0.0608 0.0000 0.1860 0.2085 0.1487 0.1552 0.2418
17 Cl :s 0.0108 0.0000 -0.0081 0.0102 -0.0052 -0.0166 -0.0230
18 Cl :s 0.1796 0.0000 -0.1343 0.1865 -0.0943 -0.2972 -0.4754
19 Cl :s 0.2830 0.0000 -0.0464 0.5451 -0.2671 -1.2575 -1.7795
20 Cl :s -5.3994 -0.0000 9.8100 -9.6090 -5.2299 10.7391 23.7689
21 Cl :s -19.1761 0.0000 -6.3867 94.1633 13.1493 59.3046 -62.2251
22 Cl :s 25.5231 0.0000 -28.3005 1.9419 -5.8950 -28.8870 -32.6998
23 Cl :pz -0.0589 -0.0000 -0.2956 -0.4874 -0.1716 0.1223 -0.4371
24 Cl :pz -0.3518 -0.0000 -1.2168 -2.1022 -0.3334 0.1161 -1.3193
25 Cl :pz 1.9486 0.0000 0.4527 0.2884 11.0831 -6.9866 1.4260
26 Cl :pz 7.1684 -0.0000 -5.1243 -50.9937 -36.2610 -25.1137 8.2457
27 Cl :pz -1.5366 0.0000 3.8930 -2.4213 1.3227 0.3423 4.2495
28 Cl :dxx -0.0360 -0.0744 0.1268 -0.2392 -0.0337 0.1623 0.1485
29 Cl :dyy -0.0360 0.0744 0.1268 -0.2392 -0.0337 0.1623 0.1485
30 Cl :dzz -0.2602 -0.0000 0.1247 0.2536 0.4945 0.1792 0.5654
31 Cl :dxx -0.4347 -0.0693 0.9481 -1.9172 0.0758 0.1644 3.1467
32 Cl :dyy -0.4347 0.0693 0.9481 -1.9172 0.0758 0.1644 3.1467
33 Cl :dzz -0.8910 0.0000 1.7477 0.1144 -3.2232 2.5253 4.1511
34 Cl :dxx -3.6797 -0.4884 3.4116 2.7574 0.7807 6.8920 4.0200
35 Cl :dyy -3.6797 0.4884 3.4116 2.7574 0.7807 6.8920 4.0200
36 Cl :dzz -4.9012 0.0000 2.4066 10.1309 5.0157 10.6800 0.6409
37 Cl :fxxz -0.0401 0.0102 0.1301 0.1699 0.1634 0.1100 0.1769
38 Cl :fyyz -0.0401 -0.0102 0.1301 0.1699 0.1634 0.1100 0.1769
39 Cl :fzzz -0.0074 -0.0000 0.0296 -0.0601 0.2776 0.0273 -0.0378
40 Cl :fxxz -0.1573 0.0272 0.8852 2.1493 3.2223 0.3033 1.1391
41 Cl :fyyz -0.1573 -0.0272 0.8852 2.1493 3.2223 0.3033 1.1391
42 Cl :fzzz -0.0312 0.0000 0.8452 1.1970 2.7002 -0.1198 1.1568
43 Cl :g500 -0.0171 0.0080 0.0446 -0.0708 -0.0136 0.0493 0.0731
44 Cl :g500 -0.0342 -0.0000 0.0893 -0.1416 -0.0272 0.0987 0.1461
45 Cl :g500 -0.0648 -0.0010 0.0585 -0.0599 0.2757 0.0720 0.1226
46 Cl :g500 -0.0171 -0.0080 0.0446 -0.0708 -0.0136 0.0493 0.0731
47 Cl :g500 -0.0648 0.0010 0.0585 -0.0599 0.2757 0.0720 0.1226
48 Cl :g500 -0.0485 0.0000 0.0299 0.0827 0.3255 0.0179 0.0919
Orbital 15
11 H :dxx 0.2239
12 H :dyy -0.2239
14 H :fxxz 0.0281
15 H :fyyz -0.0281
28 Cl :dxx 0.4360
29 Cl :dyy -0.4360
31 Cl :dxx -0.8902
32 Cl :dyy 0.8902
34 Cl :dxx -0.5205
35 Cl :dyy 0.5205
37 Cl :fxxz 0.0287
38 Cl :fyyz -0.0287
40 Cl :fxxz 0.2092
41 Cl :fyyz -0.2092
43 Cl :g500 0.1470
45 Cl :g500 0.1108
46 Cl :g500 -0.1470
47 Cl :g500 -0.1108
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0040 -0.0253 -0.3865 -0.2184 0.2569 -1.1508 -0.4300
2 H :px 0.0016 0.0218 1.9455 0.1241 -3.7223 6.3955 -0.2040
3 H :px -0.0013 -0.0192 0.2659 -0.7869 -9.9825 2.8329 -1.6335
4 H :dxz -0.0023 -0.0046 0.0101 -0.0319 -0.1193 0.0571 -0.1005
5 H :dxz -0.0011 -0.0000 0.2820 -0.2922 -1.5840 1.0556 -1.0359
6 H :fxxx -0.0004 -0.0040 -0.1389 -0.0749 0.1094 -0.4268 -0.1624
7 H :fxyy -0.0004 -0.0040 -0.1389 -0.0749 0.1094 -0.4268 -0.1624
8 H :fxzz -0.0011 -0.0046 -0.1352 -0.0873 0.0206 -0.4070 -0.2257
9 Cl :px -0.9683 0.0055 -0.8502 0.1643 0.1403 -2.1645 0.3920
10 Cl :px 0.1058 -0.9853 -3.3953 0.6163 0.6188 -6.7261 1.2698
11 Cl :px -0.0547 -0.0049 4.0654 -0.3135 1.5805 11.3000 -0.7631
12 Cl :px -0.0615 0.0255 -9.3653 1.9615 9.9237 -29.1460 6.1689
13 Cl :px -0.0232 -0.0002 3.0048 -0.2772 0.2910 3.8367 -0.5612
14 Cl :dxz 0.0105 0.0240 0.0580 0.1987 -0.1045 0.0248 -0.7888
15 Cl :dxz -0.0372 -0.0411 0.3714 -0.6843 -2.5467 1.7524 -0.6325
16 Cl :dxz 0.0005 0.0106 0.1403 0.7191 -4.3688 1.3585 0.6394
17 Cl :fxxx 0.0023 -0.0001 0.0350 -0.0181 -0.0552 0.1147 -0.0756
18 Cl :fxyy 0.0023 -0.0001 0.0350 -0.0181 -0.0552 0.1147 -0.0756
19 Cl :fxzz 0.0028 -0.0007 -0.0293 0.0628 0.1949 -0.1006 0.1912
20 Cl :fxxx 0.0014 -0.0008 1.1471 -0.1979 -0.4045 3.4890 -0.7012
21 Cl :fxyy 0.0014 -0.0008 1.1471 -0.1979 -0.4045 3.4890 -0.7012
22 Cl :fxzz 0.0013 -0.0054 1.0192 -0.1650 0.4397 2.9223 -0.5831
23 Cl :g500 0.0037 0.0058 0.0082 0.0394 0.0894 -0.0319 -0.1442
24 Cl :g500 0.0037 0.0058 0.0082 0.0394 0.0894 -0.0319 -0.1442
25 Cl :g500 0.0036 0.0053 0.0284 0.0241 -0.0034 0.0484 -0.1920
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.9277 0.0975 0.7857 0.6419
2 H :px -0.0000 7.5637 -0.0566 0.0666 5.1218
3 H :px -0.0000 9.3650 0.0604 4.0988 4.3427
4 H :dxz -0.0000 0.1270 0.0510 0.1715 0.3075
5 H :dxz -0.0000 1.4474 0.2044 3.5819 1.8850
6 H :fxxx 0.0020 -0.3202 0.0171 0.2413 0.2393
7 H :fxyy -0.0060 -0.3202 0.0171 0.2413 0.2393
8 H :fxzz 0.0000 -0.3253 0.0579 0.5233 0.2620
9 Cl :px -0.0000 0.6500 0.9094 -0.5558 0.8360
10 Cl :px -0.0000 2.2182 4.3307 -1.9561 2.7174
11 Cl :px 0.0000 -3.2473 -11.5447 -1.2426 -6.3906
12 Cl :px 0.0000 -11.9795 30.7246 -9.3275 -4.6942
13 Cl :px -0.0000 -0.7241 -2.6635 0.5914 -0.8033
14 Cl :dxz -0.0000 0.0066 0.0575 -0.4422 -0.2986
15 Cl :dxz -0.0000 3.5088 0.1147 4.5007 4.9619
16 Cl :dxz -0.0000 4.2242 -0.0591 0.8159 0.9989
17 Cl :fxxx 0.0206 0.0682 -0.1656 0.1559 0.0750
18 Cl :fxyy -0.0619 0.0682 -0.1656 0.1559 0.0750
19 Cl :fxzz -0.0000 -0.3311 -0.1918 -0.2574 -0.4797
20 Cl :fxxx -0.2167 0.7475 -4.1730 0.9101 0.1987
21 Cl :fxyy 0.6502 0.7475 -4.1730 0.9101 0.1987
22 Cl :fxzz -0.0000 -1.6118 -4.1235 1.3080 -1.1247
23 Cl :g500 0.0025 -0.1196 -0.0000 -0.3113 -0.0680
24 Cl :g500 -0.0074 -0.1196 -0.0000 -0.3113 -0.0680
25 Cl :g500 -0.0000 0.0956 -0.0035 -0.3230 0.1990
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0040 -0.0253 -0.3865 -0.2184 0.2569 -1.1508 -0.4300
2 H :py 0.0016 0.0218 1.9455 0.1241 -3.7223 6.3955 -0.2040
3 H :py -0.0013 -0.0192 0.2659 -0.7869 -9.9825 2.8329 -1.6335
4 H :dyz -0.0023 -0.0046 0.0101 -0.0319 -0.1193 0.0571 -0.1005
5 H :dyz -0.0011 -0.0000 0.2820 -0.2922 -1.5840 1.0556 -1.0359
6 H :fxxy -0.0004 -0.0040 -0.1389 -0.0749 0.1094 -0.4268 -0.1624
7 H :fyyy -0.0004 -0.0040 -0.1389 -0.0749 0.1094 -0.4268 -0.1624
8 H :fyzz -0.0011 -0.0046 -0.1352 -0.0873 0.0206 -0.4070 -0.2257
9 Cl :py -0.9683 0.0055 -0.8502 0.1643 0.1403 -2.1645 0.3920
10 Cl :py 0.1058 -0.9853 -3.3953 0.6163 0.6188 -6.7261 1.2698
11 Cl :py -0.0547 -0.0049 4.0654 -0.3135 1.5805 11.3000 -0.7631
12 Cl :py -0.0615 0.0255 -9.3653 1.9615 9.9237 -29.1460 6.1689
13 Cl :py -0.0232 -0.0002 3.0048 -0.2772 0.2910 3.8367 -0.5612
14 Cl :dyz 0.0105 0.0240 0.0580 0.1987 -0.1045 0.0248 -0.7888
15 Cl :dyz -0.0372 -0.0411 0.3714 -0.6843 -2.5467 1.7524 -0.6325
16 Cl :dyz 0.0005 0.0106 0.1403 0.7191 -4.3688 1.3585 0.6394
17 Cl :fxxy 0.0023 -0.0001 0.0350 -0.0181 -0.0552 0.1147 -0.0756
18 Cl :fyyy 0.0023 -0.0001 0.0350 -0.0181 -0.0552 0.1147 -0.0756
19 Cl :fyzz 0.0028 -0.0007 -0.0293 0.0628 0.1949 -0.1006 0.1912
20 Cl :fxxy 0.0014 -0.0008 1.1471 -0.1979 -0.4045 3.4890 -0.7012
21 Cl :fyyy 0.0014 -0.0008 1.1471 -0.1979 -0.4045 3.4890 -0.7012
22 Cl :fyzz 0.0013 -0.0054 1.0192 -0.1650 0.4397 2.9223 -0.5831
23 Cl :g500 0.0037 0.0058 0.0082 0.0394 0.0894 -0.0319 -0.1442
24 Cl :g500 0.0037 0.0058 0.0082 0.0394 0.0894 -0.0319 -0.1442
25 Cl :g500 0.0036 0.0053 0.0284 0.0241 -0.0034 0.0484 -0.1920
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.9277 0.0975 0.7857 0.6419
2 H :py -0.0000 7.5637 -0.0566 0.0666 5.1218
3 H :py 0.0000 9.3650 0.0604 4.0988 4.3427
4 H :dyz -0.0000 0.1270 0.0510 0.1715 0.3075
5 H :dyz -0.0000 1.4474 0.2044 3.5819 1.8850
6 H :fxxy -0.0060 -0.3202 0.0171 0.2413 0.2393
7 H :fyyy 0.0020 -0.3202 0.0171 0.2413 0.2393
8 H :fyzz 0.0000 -0.3253 0.0579 0.5233 0.2620
9 Cl :py -0.0000 0.6500 0.9094 -0.5558 0.8360
10 Cl :py -0.0000 2.2182 4.3307 -1.9561 2.7174
11 Cl :py 0.0000 -3.2473 -11.5447 -1.2426 -6.3906
12 Cl :py 0.0000 -11.9795 30.7246 -9.3275 -4.6942
13 Cl :py 0.0000 -0.7241 -2.6635 0.5914 -0.8033
14 Cl :dyz -0.0000 0.0066 0.0575 -0.4422 -0.2986
15 Cl :dyz 0.0000 3.5088 0.1147 4.5007 4.9619
16 Cl :dyz 0.0000 4.2242 -0.0591 0.8159 0.9989
17 Cl :fxxy -0.0619 0.0682 -0.1656 0.1559 0.0750
18 Cl :fyyy 0.0206 0.0682 -0.1656 0.1559 0.0750
19 Cl :fyzz -0.0000 -0.3311 -0.1918 -0.2574 -0.4797
20 Cl :fxxy 0.6502 0.7475 -4.1730 0.9101 0.1987
21 Cl :fyyy -0.2167 0.7475 -4.1730 0.9101 0.1987
22 Cl :fyzz -0.0000 -1.6118 -4.1235 1.3080 -1.1247
23 Cl :g500 -0.0074 -0.1196 -0.0000 -0.3113 -0.0680
24 Cl :g500 0.0025 -0.1196 -0.0000 -0.3113 -0.0680
25 Cl :g500 -0.0000 0.0956 -0.0035 -0.3230 0.1990
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0004 -0.0087 -0.0113 0.0390 0.0000 0.0369 -0.0799
2 H :dxy -0.0851 -0.4477 0.6451 3.6739 0.0000 0.2201 -0.6162
3 H :fxyz -0.0129 -0.0562 0.0417 0.4203 0.0000 0.0651 0.0172
4 Cl :dxy 0.1489 -0.8720 -0.2426 -0.3331 0.0000 -0.3767 0.0054
5 Cl :dxy 0.1385 1.7805 0.1582 -1.7086 -0.0000 -2.6476 -0.0317
6 Cl :dxy 0.9769 1.0411 0.1653 -0.3305 0.0000 -0.6161 -0.0028
7 Cl :fxyz -0.0204 -0.0575 -0.0024 0.5672 0.0000 0.1493 0.8922
8 Cl :fxyz -0.0544 -0.4183 1.3338 1.6069 0.0000 0.0446 -0.8471
9 Cl :g500 -0.0161 -0.2941 -0.0705 -0.0094 -0.2887 0.4583 -0.0216
10 Cl :g500 -0.0161 -0.2941 -0.0705 -0.0094 0.2887 0.4583 -0.0216
11 Cl :g500 0.0020 -0.2217 -0.1820 -0.3913 0.0000 0.2416 0.5670
Orbital 8 9 10
1 H :dxy 0.2619 -0.3335 -0.0328
2 H :dxy 3.3610 2.6130 0.3597
3 H :fxyz 0.4692 1.7210 0.1341
4 Cl :dxy -0.0067 0.3002 -7.4791
5 Cl :dxy -1.8565 -5.2225 25.8861
6 Cl :dxy -0.1561 -0.1135 -0.3664
7 Cl :fxyz 1.5945 0.9552 0.1089
8 Cl :fxyz 1.0177 0.7329 0.1245
9 Cl :g500 0.1036 0.3934 -2.6587
10 Cl :g500 0.1036 0.3934 -2.6587
11 Cl :g500 -1.1455 0.1779 -2.7175
Total CPU time used in SIRIUS : 1.40 seconds
Total wall time used in SIRIUS : 0.38 seconds
Date and time (Linux) : Thu Jan 23 07:27:34 2020
Host name : nazare034.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster MP2 energy : -459.0056273937978517
Iter. 1: Coupled cluster CC2 energy : -459.0055995914127607
Iter. 2: Coupled cluster CC2 energy : -459.0067822926505983
Iter. 3: Coupled cluster CC2 energy : -459.0068594836777152
Iter. 4: Coupled cluster CC2 energy : -459.0068087022318082
Iter. 5: Coupled cluster CC2 energy : -459.0068110659619833
Iter. 6: Coupled cluster CC2 energy : -459.0068122122316936
Iter. 7: Coupled cluster CC2 energy : -459.0068120887000873
Iter. 8: Coupled cluster CC2 energy : -459.0068120514624184
Iter. 9: Coupled cluster CC2 energy : -459.0068120557483553
CC2 energy converged to within 0.10D-07 is -459.006812055748
Final 2-norm of the CC vector function: 1.75216544D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.6362117133
Total MP2 energy: -459.0056273938
Total CC2 energy: -459.0068120557
+--------------------------------------------+
! 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: 108415
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5276526067 14.3581578109
2 0.5651267287 15.3778805433
3 0.5714483989 15.5499019398
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.479159449027122
@@ 1 2 -458.441685326998595
@@ 1 3 -458.435363656804725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6640 %
Double Excitation Contribution : 2.3360 %
||T1||/||T2|| : 6.4659
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 | 239 | | 0.692807 |
| 3 3 | 1 2 | 285 | | -0.692807 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047569 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3811 %
Double Excitation Contribution : 3.6189 %
||T1||/||T2|| : 5.1607
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 | 173 | | 0.799296 |
| 2 2 | 1 2 | 239 | | -0.347600 |
| 3 3 | 1 2 | 285 | | -0.347600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.039800 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.053723 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.038428 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.053723 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.038428 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.039088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2117 %
Double Excitation Contribution : 3.7883 %
||T1||/||T2|| : 5.0395
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 | 173 | | 0.538406 |
| 1 1 | 2 5 | 174 | | -0.229403 |
| 2 2 | 1 2 | 239 | | 0.548689 |
| 3 3 | 1 2 | 285 | | 0.548689 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.040348 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.062561 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.040348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196175
Printed all double excitations greater than 0.038927
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4947105140 13.4617578684
2 0.5158130919 14.0359882238
3 0.5306570716 14.4399134602
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.512101541776929
@@ 1 2 -458.490998963862012
@@ 1 3 -458.476154984106813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4172 %
Double Excitation Contribution (+/-): 0.2369 % / 0.3458 %
||T1||/||T2|| : 13.0613
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 | 239 | | 0.663812 |
| 3 3 | 1 2 | 285 | | 0.663812 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2428 %
Double Excitation Contribution (+/-): 0.1874 % / 0.5698 %
||T1||/||T2|| : 11.4485
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 | 239 | | -0.690369 |
| 3 3 | 1 2 | 285 | | 0.690369 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4387 %
Double Excitation Contribution (+/-): 0.1601 % / 0.4013 %
||T1||/||T2|| : 13.3096
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 | 173 | | -0.268601 |
| 1 1 | 3 5 | 175 | | 0.220922 |
| 2 2 | 2 2 | 240 | | -0.634922 |
| 3 3 | 2 2 | 286 | | -0.634922 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.003342 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004208 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.005418 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | -0.003122 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.003927 |
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.003701 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004482 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.004372 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005240 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003736 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003757 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004415 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.005255 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.005192 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.008561 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | 0.003465 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.006427 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.003162 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.005464 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003111 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.007645 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003275 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.003340 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.003963 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003414 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.003624 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.003206 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003199 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004165 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.003966 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.003253 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.004724 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | -0.003457 |
| 2 1 2 1 | 5 7 2 5 | 243 179 | (+) 29582 | 0.003206 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004482 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.004372 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005240 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003736 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003757 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004415 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.005255 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.005192 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.008561 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | 0.003465 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.006427 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.003162 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.005464 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003111 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.007645 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003275 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.003340 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.003963 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003414 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.003624 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.003206 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003199 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004165 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.003966 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.003253 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.004724 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | -0.003457 |
| 3 1 3 1 | 5 7 2 5 | 289 179 | (+) 41795 | 0.003206 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009428 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | 0.003127 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.004757 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.007084 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.004302 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.006852 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004555 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.004302 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.006852 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006139 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003484 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.003733 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004111 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006139 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003484 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.003733 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003570 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004555 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003570 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004111 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009428 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | 0.003127 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.004757 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003507 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003660 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.004490 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004692 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.009976 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.004552 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.006844 |
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.003434 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005128 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.005785 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003062 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004415 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.009976 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.004552 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.006844 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005128 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.005785 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003328 |
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.004036 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | 0.009065 |
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.004036 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009065 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003328 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003507 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003660 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.004490 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004415 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.009976 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.004552 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.006844 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005128 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.005785 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004692 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.009976 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.004552 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.006844 |
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.003434 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005128 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.005785 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003062 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003328 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.002997
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3801182595 10.3435440033
2 0.4598966142 12.5144234661
3 0.5313969929 14.4600477406
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.626693796291931
@@ 2 2 -458.546915441538999
@@ 2 3 -458.475415062891443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0279 %
Double Excitation Contribution : 2.9721 %
||T1||/||T2|| : 5.7137
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 | 159 | | 0.958876 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.077136 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.035023 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197005
Printed all double excitations greater than 0.034480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2470 %
Double Excitation Contribution : 2.7530 %
||T1||/||T2|| : 5.9435
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 | 160 | | 0.903080 |
| 1 2 | 3 2 | 161 | | -0.292413 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046877 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049582 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.058270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2829 %
Double Excitation Contribution : 2.7171 %
||T1||/||T2|| : 5.9837
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 | 160 | | 0.354367 |
| 1 2 | 3 2 | 161 | | 0.856027 |
| 1 2 | 5 2 | 163 | | 0.242745 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.047877 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.035246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032967
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3683173407 10.0224246681
2 0.4329891694 11.7822346485
3 0.5110272476 13.9057587751
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.638494715082004
@@ 2 2 -458.573822886305038
@@ 2 3 -458.495784808189342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1574 %
Double Excitation Contribution (+/-): 0.2296 % / 0.6131 %
||T1||/||T2|| : 10.8478
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 | 159 | | 0.938362 |
| 1 2 | 3 2 | 161 | | -0.294187 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.028648 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.020423 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2897 %
Double Excitation Contribution (+/-): 0.1794 % / 0.5309 %
||T1||/||T2|| : 11.8227
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 | 159 | | -0.218364 |
| 1 2 | 2 2 | 160 | | 0.786130 |
| 1 2 | 3 2 | 161 | | -0.449563 |
| 1 2 | 5 2 | 163 | | -0.294505 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.018759 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.016856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1838 %
Double Excitation Contribution (+/-): 0.2153 % / 0.6010 %
||T1||/||T2|| : 11.0234
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 | 160 | | 0.568131 |
| 1 2 | 3 2 | 161 | | 0.739131 |
| 1 2 | 5 2 | 163 | | 0.211261 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.019826 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.022365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018069
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3801182595 10.3435440033
2 0.4598966142 12.5144234661
3 0.5313969929 14.4600477406
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.626693796291988
@@ 3 2 -458.546915441538601
@@ 3 3 -458.475415062891386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0279 %
Double Excitation Contribution : 2.9721 %
||T1||/||T2|| : 5.7137
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 | 181 | | 0.958876 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.077136 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.035023 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197005
Printed all double excitations greater than 0.034480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2470 %
Double Excitation Contribution : 2.7530 %
||T1||/||T2|| : 5.9435
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 | 182 | | 0.903080 |
| 1 3 | 3 2 | 183 | | -0.292413 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046877 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.058270 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2829 %
Double Excitation Contribution : 2.7171 %
||T1||/||T2|| : 5.9837
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 | 182 | | 0.354367 |
| 1 3 | 3 2 | 183 | | 0.856027 |
| 1 3 | 5 2 | 185 | | 0.242745 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.035246 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.047877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032967
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3683173407 10.0224246681
2 0.4329891694 11.7822346485
3 0.5110272476 13.9057587751
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.638494715081947
@@ 3 2 -458.573822886305209
@@ 3 3 -458.495784808189455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1574 %
Double Excitation Contribution (+/-): 0.2296 % / 0.6131 %
||T1||/||T2|| : 10.8478
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 | 181 | | 0.938362 |
| 1 3 | 3 2 | 183 | | -0.294187 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.028648 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027296 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.020423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2897 %
Double Excitation Contribution (+/-): 0.1794 % / 0.5309 %
||T1||/||T2|| : 11.8227
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 | 181 | | -0.218364 |
| 1 3 | 2 2 | 182 | | 0.786130 |
| 1 3 | 3 2 | 183 | | -0.449563 |
| 1 3 | 5 2 | 185 | | -0.294505 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.018759 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.016856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1838 %
Double Excitation Contribution (+/-): 0.2153 % / 0.6010 %
||T1||/||T2|| : 11.0234
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 | 182 | | 0.568131 |
| 1 3 | 3 2 | 183 | | 0.739131 |
| 1 3 | 5 2 | 185 | | 0.211261 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.019826 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.022365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018069
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5276525698 14.3581568056
2 0.5311671980 14.4537947055
3 0.5933008336 16.1445369353
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.479159485971707
@@ 4 2 -458.475644857713235
@@ 4 3 -458.413511222142915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1691 %
Double Excitation Contribution : 2.8309 %
||T1||/||T2|| : 5.8587
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 | 125 | | 0.691048 |
| 3 2 | 1 2 | 79 | | 0.691052 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050197 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044701 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044700 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3093 %
Double Excitation Contribution : 2.6907 %
||T1||/||T2|| : 6.0137
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 | 125 | | -0.689373 |
| 3 2 | 1 2 | 79 | | 0.689375 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041976 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041976 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041976 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197291
Printed all double excitations greater than 0.032807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6646 %
Double Excitation Contribution : 2.3354 %
||T1||/||T2|| : 6.4668
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 | 126 | | -0.690228 |
| 3 2 | 2 2 | 80 | | 0.690222 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007256 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007256 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009276 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008730 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009276 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | 0.006555 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008730 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | -0.006555 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.008344 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.022683 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.011536 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.010287 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.022684 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.010287 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008103 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.012225 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.019380 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.008523 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.011463 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.012137 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.019379 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.011463 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.012136 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.022683 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.019380 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.010287 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.011463 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.012137 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008102 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.008345 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.012224 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.022684 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.019380 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.011536 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.008523 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.010287 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.011463 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.012137 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.007335 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008946 |
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.012995 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.007290 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007530 |
| 1 1 3 2 | 24 14 1 1 | 161 129 | 28705 | 0.006604 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007530 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.007336 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.007336 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008946 |
| 1 1 3 2 | 32 25 1 2 | 169 183 | 40755 | -0.006604 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008947 |
| 1 1 3 2 | 35 25 2 2 | 215 183 | 40801 | -0.006604 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.007335 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008946 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.012996 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007530 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.007291 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.012996 |
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.012996 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | 42531 | -0.006604 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007530 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.007291 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.007291 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.006541 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010847 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011754 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.006558 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.009231 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.006634 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.006541 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.007272 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.008861 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.015699 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011480 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009464 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.013030 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007104 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011564 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.011708 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.006695 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.011755 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.006634 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.006678 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.021212 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.010261 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.012026 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.013030 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007263 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.007846 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008020 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007016 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.011709 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.006694 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.011753 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.006634 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.006541 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.006678 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.011708 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.009973 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.006200 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.006694 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.012692 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009587 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.013030 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010285 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.010008 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008337 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.013030 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.006677 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.006677 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010846 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.011754 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.006558 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.009231 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.006634 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.006541 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.010262 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.012026 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.013030 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007263 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.007272 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.008861 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010286 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.010009 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008337 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.013030 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.013030 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011564 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.012693 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.007846 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008020 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007104 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011708 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.009973 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.006200 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.006694 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009588 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.013030 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.021213 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.015700 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011480 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009464 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197651
Printed all double excitations greater than 0.006113
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5158136363 14.0360030368
2 0.5323580352 14.4861990319
3 0.5651878610 15.3795440357
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.490998419496179
@@ 4 2 -458.474454020590315
@@ 4 3 -458.441624194777944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2428 %
Double Excitation Contribution (+/-): 0.1874 % / 0.5698 %
||T1||/||T2|| : 11.4486
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 | 125 | | 0.690368 |
| 3 2 | 1 2 | 79 | | 0.690370 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019321 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1301 %
Double Excitation Contribution (+/-): 0.1992 % / 0.6707 %
||T1||/||T2|| : 10.6748
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 | 125 | | -0.696804 |
| 3 2 | 1 2 | 79 | | 0.696807 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024040 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4564 %
Double Excitation Contribution (+/-): 0.1232 % / 0.4204 %
||T1||/||T2|| : 13.5260
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 | 126 | | 0.687703 |
| 3 2 | 2 2 | 80 | | 0.687750 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003690 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003691 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004567 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004272 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004567 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | -0.003106 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004271 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | 0.003105 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004393 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006165 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.002979 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.003949 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004149 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.010528 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.004926 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005097 |
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003355 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003653 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003183 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004145 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.008176 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.005344 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.005277 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004149 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.010528 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004144 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.008174 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.004925 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.005343 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.005277 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004392 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006165 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005095 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.002979 |
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003354 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.003949 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003652 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003183 |
| 1 1 3 2 | 28 12 1 1 | 165 127 | (-) 28263 | -0.003249 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.004784 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003400 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004552 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003401 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.003961 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.004715 |
| 1 1 3 2 | 32 25 1 2 | 169 183 | (-) 40755 | -0.003192 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.004746 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.003960 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.004802 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.004716 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.006249 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.003633 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.003624 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004552 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006362 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.006248 |
| 1 1 3 2 | 33 29 2 2 | 213 187 | (-) 41691 | 0.003249 |
| 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | 0.003373 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004420 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (-) 42531 | -0.003192 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.003632 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003874 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.004783 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | 0.003098 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.003624 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005154 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004369 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003376 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.005725 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.003119 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004485 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.003270 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.003191 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003171 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.003419 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004231 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006105 |
| 4 1 1 1 | 8 43 2 4 | 19 172 | (+) 74885 | 0.003067 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005608 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004637 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003291 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004420 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003896 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.010575 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003635 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.005506 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004360 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003193 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003740 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003089 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003880 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.003389 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003617 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005579 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003641 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (+) 74114 | -0.003215 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005187 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.005743 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.004871 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003029 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003299 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006075 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004098 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | -0.003543 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004647 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006391 |
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003413 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004755 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003974 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | 0.003343 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003618 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003897 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005152 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004367 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003374 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005724 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.003118 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004485 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.003270 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.003191 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003634 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.005506 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004359 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003171 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.003419 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004231 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004754 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003974 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | 0.003343 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003412 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004420 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005579 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006075 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003193 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003740 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003089 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003879 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003290 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (+) 88236 | -0.003214 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005187 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005742 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.004870 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003029 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003298 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004646 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006391 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.010574 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004097 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006104 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | 0.003543 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003640 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005608 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (+) 89267 | -0.003067 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004636 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.003388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.002949
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -459.0068120557483553
Iter. 1: Coupled cluster CCSD energy : -459.0159361173502361
Iter. 2: Coupled cluster CCSD energy : -459.0201644256777058
Iter. 3: Coupled cluster CCSD energy : -459.0200710567281703
Iter. 4: Coupled cluster CCSD energy : -459.0200441281008352
Iter. 5: Coupled cluster CCSD energy : -459.0200506289864393
Iter. 6: Coupled cluster CCSD energy : -459.0200499844089563
Iter. 7: Coupled cluster CCSD energy : -459.0200499535404219
Iter. 8: Coupled cluster CCSD energy : -459.0200499920894117
Iter. 9: Coupled cluster CCSD energy : -459.0200499837545181
CCSD energy converged to within 0.10D-07 is -459.020049983755
Final 2-norm of the CC vector function: 3.71520456D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.6362117133
Total RSTAR energy: -459.0068120557
Total CCSD energy: -459.0200499838
+--------------------------------------------+
! 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: 108415
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 0.5249381377 14.2842933517
2 0.5604582281 15.2508441790
3 0.5691361599 15.4869827160
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.495111846043585
@@ 1 2 -458.459591755634221
@@ 1 3 -458.450913823811447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8838 %
Double Excitation Contribution : 3.1162 %
||T1||/||T2|| : 5.5758
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 | 239 | | 0.689622 |
| 3 3 | 1 2 | 285 | | -0.689622 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.052702 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.052702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5615 %
Double Excitation Contribution : 5.4385 %
||T1||/||T2|| : 4.1698
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 | 173 | | 0.885892 |
| 1 1 | 3 5 | 175 | | -0.207289 |
| 2 2 | 1 2 | 239 | | -0.198039 |
| 3 3 | 1 2 | 285 | | -0.198039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.051804 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.057153 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.051192 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.057153 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.051192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.194485
Printed all double excitations greater than 0.046641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5649 %
Double Excitation Contribution : 4.4351 %
||T1||/||T2|| : 4.6419
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 | 173 | | 0.318874 |
| 1 1 | 2 5 | 174 | | -0.289643 |
| 2 2 | 1 2 | 239 | | 0.613305 |
| 3 3 | 1 2 | 285 | | 0.613305 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047112 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.068442 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042119
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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 0.4934027041 13.4261705516
2 0.5138990010 13.9839031614
3 0.5273242850 14.3492237221
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.526647279652025
@@ 1 2 -458.506150982750569
@@ 1 3 -458.492725698764843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2925 %
Double Excitation Contribution (+/-): 0.2687 % / 0.4388 %
||T1||/||T2|| : 11.8469
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 | 239 | | 0.660402 |
| 3 3 | 1 2 | 285 | | 0.660402 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.031192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0786 %
Double Excitation Contribution (+/-): 0.1696 % / 0.7518 %
||T1||/||T2|| : 10.3699
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 | 239 | | -0.688361 |
| 3 3 | 1 2 | 285 | | 0.688361 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2417 %
Double Excitation Contribution (+/-): 0.1680 % / 0.5904 %
||T1||/||T2|| : 11.4397
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 | 173 | | -0.285995 |
| 1 1 | 3 5 | 175 | | 0.230937 |
| 2 2 | 2 2 | 240 | | -0.626925 |
| 3 3 | 2 2 | 286 | | -0.626925 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004216 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.006574 |
| 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.003788 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005049 |
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.004340 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004321 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.005465 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004839 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005222 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004807 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004027 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006501 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.003636 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.005274 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.009486 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | 0.003691 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.008386 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006482 |
| 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.004101 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.009193 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.004349 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.007103 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003597 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004204 |
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | -0.003592 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004644 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005103 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004563 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.003690 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005579 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | -0.003681 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004321 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.005465 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004839 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005222 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004807 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004027 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006501 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.003636 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.005274 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.009486 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | 0.003691 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.008386 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006482 |
| 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.004101 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.009193 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.004349 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.007103 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003597 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004204 |
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | -0.003592 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004644 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005103 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004563 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.003690 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005579 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | -0.003681 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.011730 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005523 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.007941 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005325 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007467 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004294 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005325 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007467 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006637 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003564 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.003815 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004406 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006637 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003564 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.003815 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003575 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004294 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003575 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004406 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.011730 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005523 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005289 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003723 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005612 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.011896 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003677 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005911 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.009312 |
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.003970 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006590 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.006842 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003813 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004027 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.011896 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005911 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.009312 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.006590 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.006842 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | -0.003890 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.003890 |
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.004395 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | 0.009357 |
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.004395 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009357 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005289 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004027 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.011896 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005911 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.009312 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.006590 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.006842 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003723 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005612 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.011896 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003677 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005911 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.009312 |
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.003970 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006590 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.006842 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003813 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.003890 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | 0.003890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.003483
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.3793240976 10.3219337599
2 0.4573034903 12.4438609749
3 0.5280693231 14.3694972409
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.640725886155337
@@ 2 2 -458.562746493461475
@@ 2 3 -458.491980660634113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4149 %
Double Excitation Contribution : 3.5851 %
||T1||/||T2|| : 5.1859
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 | 159 | | 0.953272 |
| 1 2 | 3 2 | 161 | | -0.199484 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.080611 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.040454 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.056306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196382
Printed all double excitations greater than 0.037869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4084 %
Double Excitation Contribution : 3.5916 %
||T1||/||T2|| : 5.1810
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 | 160 | | 0.892216 |
| 1 2 | 3 2 | 161 | | -0.300991 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046285 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.052082 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.062046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.196376
Printed all double excitations greater than 0.037903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3202 %
Double Excitation Contribution : 3.6798 %
||T1||/||T2|| : 5.1162
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 | 160 | | 0.367040 |
| 1 2 | 3 2 | 161 | | 0.842388 |
| 1 2 | 5 2 | 163 | | 0.245157 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.054397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.196286
Printed all double excitations greater than 0.038365
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.3672170459 9.9924841239
2 0.4306641285 11.7189670656
3 0.5088207696 13.8457174560
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.652832937874734
@@ 2 2 -458.589385855271416
@@ 2 3 -458.511229214138382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0261 %
Double Excitation Contribution (+/-): 0.2109 % / 0.7630 %
||T1||/||T2|| : 10.0837
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 | 159 | | 0.933526 |
| 1 2 | 3 2 | 161 | | -0.304627 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030279 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1212 %
Double Excitation Contribution (+/-): 0.1694 % / 0.7094 %
||T1||/||T2|| : 10.6204
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 | 159 | | -0.230503 |
| 1 2 | 2 2 | 160 | | 0.779150 |
| 1 2 | 3 2 | 161 | | -0.449973 |
| 1 2 | 5 2 | 163 | | -0.300614 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.019083 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.025051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0061 %
Double Excitation Contribution (+/-): 0.2027 % / 0.7912 %
||T1||/||T2|| : 9.9805
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 | 160 | | 0.573213 |
| 1 2 | 3 2 | 161 | | 0.732226 |
| 1 2 | 5 2 | 163 | | 0.213996 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020600 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019939
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.3793240976 10.3219337599
2 0.4573034903 12.4438609750
3 0.5280693231 14.3694972410
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.640725886152438
@@ 3 2 -458.562746493457269
@@ 3 3 -458.491980660630759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4149 %
Double Excitation Contribution : 3.5851 %
||T1||/||T2|| : 5.1859
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 | 181 | | 0.953272 |
| 1 3 | 3 2 | 183 | | -0.199484 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.080611 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.040454 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.056306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196382
Printed all double excitations greater than 0.037869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4084 %
Double Excitation Contribution : 3.5916 %
||T1||/||T2|| : 5.1810
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 | 182 | | 0.892216 |
| 1 3 | 3 2 | 183 | | -0.300991 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046285 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.062046 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.052082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.196376
Printed all double excitations greater than 0.037903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3202 %
Double Excitation Contribution : 3.6798 %
||T1||/||T2|| : 5.1162
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 | 182 | | 0.367040 |
| 1 3 | 3 2 | 183 | | 0.842388 |
| 1 3 | 5 2 | 185 | | 0.245157 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.054397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.196286
Printed all double excitations greater than 0.038365
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.3672170459 9.9924841239
2 0.4306641285 11.7189670656
3 0.5088207696 13.8457174561
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.652832937872518
@@ 3 2 -458.589385855269995
@@ 3 3 -458.511229214135426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0261 %
Double Excitation Contribution (+/-): 0.2109 % / 0.7630 %
||T1||/||T2|| : 10.0837
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 | 181 | | 0.933526 |
| 1 3 | 3 2 | 183 | | -0.304627 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030279 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1212 %
Double Excitation Contribution (+/-): 0.1694 % / 0.7094 %
||T1||/||T2|| : 10.6204
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 | 181 | | -0.230503 |
| 1 3 | 2 2 | 182 | | 0.779150 |
| 1 3 | 3 2 | 183 | | -0.449973 |
| 1 3 | 5 2 | 185 | | -0.300614 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.019083 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.025051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0061 %
Double Excitation Contribution (+/-): 0.2027 % / 0.7912 %
||T1||/||T2|| : 9.9805
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 | 182 | | 0.573213 |
| 1 3 | 3 2 | 183 | | 0.732226 |
| 1 3 | 5 2 | 185 | | 0.213996 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020600 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019939
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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 0.5249380942 14.2842921681
2 0.5284835599 14.3807691969
3 0.5871466790 15.9770738690
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.495111889541477
@@ 4 2 -458.491566423862253
@@ 4 3 -458.432903304785327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2766 %
Double Excitation Contribution : 3.7234 %
||T1||/||T2|| : 5.0850
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 | 125 | | 0.687458 |
| 3 2 | 1 2 | 79 | | 0.687458 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.056877 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048197 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048197 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.056877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196241
Printed all double excitations greater than 0.038592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4711 %
Double Excitation Contribution : 3.5289 %
||T1||/||T2|| : 5.2285
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 | 125 | | -0.685373 |
| 3 2 | 1 2 | 79 | | 0.685373 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045219 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045219 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045219 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196439
Printed all double excitations greater than 0.037571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4337 %
Double Excitation Contribution : 3.5663 %
||T1||/||T2|| : 5.2000
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 | 126 | | -0.684971 |
| 3 2 | 2 2 | 80 | | 0.684970 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008247 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009748 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008247 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | 0.007789 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009748 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | -0.007789 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.009958 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.026833 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.014709 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.007876 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.013339 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.026833 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.013339 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010917 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.016005 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.025850 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.012855 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.014882 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.014057 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.025850 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.014882 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.014057 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.026833 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.025850 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.013339 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.014882 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.014057 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010917 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.009958 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.016005 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.026833 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.025850 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.014709 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.012855 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.007876 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.013339 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.014882 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.014057 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.009850 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012986 |
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.015109 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.008601 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.009850 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.009850 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012986 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012986 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.009850 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012986 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.015109 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.008601 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.015109 |
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.015109 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.008602 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.008602 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.007764 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.013813 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.008259 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.019612 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.011496 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011078 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.010560 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.007764 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.009651 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.017675 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011638 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009782 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018165 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012903 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.016937 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.009965 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.019612 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.010560 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009922 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.028490 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.014252 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014522 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018165 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.010870 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008486 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007618 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.016937 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.009965 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.019612 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.010560 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.007764 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.016937 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.013283 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008119 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.009965 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.013267 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009519 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018165 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.009794 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008179 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008361 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018165 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009922 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.013813 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.008259 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019612 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.011496 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011078 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.010560 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.007764 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.014252 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014522 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018165 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.010870 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.009651 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.009794 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008179 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008361 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018165 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018165 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012903 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.013267 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008486 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.016937 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.013283 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008119 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.009965 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009519 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018165 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.028490 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.017675 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011639 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009782 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196401
Printed all double excitations greater than 0.007554
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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 0.5138991371 13.9839068652
2 0.5291543581 14.3990225458
3 0.5611235150 15.2689475568
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.506150846641390
@@ 4 2 -458.490895625613462
@@ 4 3 -458.458926468722154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0787 %
Double Excitation Contribution (+/-): 0.1696 % / 0.7518 %
||T1||/||T2|| : 10.3700
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 | 125 | | 0.688361 |
| 3 2 | 1 2 | 79 | | 0.688361 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021338 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9051 %
Double Excitation Contribution (+/-): 0.1847 % / 0.9103 %
||T1||/||T2|| : 9.5043
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 | 125 | | -0.695606 |
| 3 2 | 1 2 | 79 | | 0.695606 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027298 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2379 %
Double Excitation Contribution (+/-): 0.1238 % / 0.6382 %
||T1||/||T2|| : 11.4116
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 | 126 | | 0.685999 |
| 3 2 | 2 2 | 80 | | 0.685999 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003781 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003781 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004539 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005030 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004539 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | -0.003703 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005030 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | 0.003703 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003596 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004958 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006556 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.003808 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004634 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.003802 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.013356 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006698 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005278 |
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003574 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003535 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003730 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004436 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.011996 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.007316 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006539 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.003802 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.013356 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004436 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.011996 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006698 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.007316 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006539 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003596 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004957 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006556 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005278 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.003808 |
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003574 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004634 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003535 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003730 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005150 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004702 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.005620 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.006980 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.004929 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.005620 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.003765 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.005522 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.006980 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.007660 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.003896 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004402 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004702 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006174 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.007660 |
| 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | 0.003612 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004689 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.003896 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003945 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005150 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004402 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006661 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004680 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004251 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003857 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010037 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.005772 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005484 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.005365 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004063 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.003675 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004869 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006651 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005834 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004994 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004678 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004322 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014235 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004806 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.006818 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005826 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003660 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004448 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.003909 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003902 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.004592 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003508 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003725 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005141 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008706 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.006694 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004059 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005068 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006934 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004350 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004848 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009182 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004885 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003643 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003902 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003508 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004322 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006661 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004680 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004251 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003857 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010037 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.005772 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005484 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.005365 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004063 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004806 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.006818 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005826 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.003675 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004869 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004885 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003643 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004678 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.004592 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006934 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003660 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004448 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005141 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008706 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.006694 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004059 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005068 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004848 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009182 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014235 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004350 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006651 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003725 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005834 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004994 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.003909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.003492
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -459.0200499837545181
Iter. 1: Coupled cluster CC3 energy : -459.0301835722906958
Iter. 2: Coupled cluster CC3 energy : -459.0305585770231573
Iter. 3: Coupled cluster CC3 energy : -459.0307070801641771
Iter. 4: Coupled cluster CC3 energy : -459.0307091181502983
Iter. 5: Coupled cluster CC3 energy : -459.0307049635700878
Iter. 6: Coupled cluster CC3 energy : -459.0307056706997741
Iter. 7: Coupled cluster CC3 energy : -459.0307057127416783
Iter. 8: Coupled cluster CC3 energy : -459.0307057125900769
CC3 energy converged to within 0.10D-07 is -459.030705712590
Final 2-norm of the CC vector function: 6.61976480D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.6362117133
Total RSTAR energy: -459.0200499838
Total CC3 energy: -459.0307057126
+--------------------------------------------+
! 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: 108415
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= 0.569136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5226589829 14.2222743958
2 0.5566546748 15.1473442282
3 0.5651407063 15.3782608925
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.508046729642331
@@ 1 2 -458.474051037791241
@@ 1 3 -458.465565006266274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2907 %
Double Excitation Contribution : 3.7093 %
||T1||/||T2|| : 5.0951
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 | 239 | | 0.687684 |
| 3 3 | 1 2 | 285 | | -0.687684 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059421 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196256
Printed all double excitations greater than 0.038519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9251 %
Double Excitation Contribution : 7.0749 %
||T1||/||T2|| : 3.6241
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 | 173 | | 0.890421 |
| 1 1 | 3 5 | 175 | | -0.203733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.061027 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070273 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.060343 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070273 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.060343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.192795
Printed all double excitations greater than 0.053197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5174 %
Double Excitation Contribution : 5.4826 %
||T1||/||T2|| : 4.1520
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 | 173 | | 0.262170 |
| 1 1 | 2 5 | 174 | | -0.286457 |
| 2 2 | 1 2 | 239 | | 0.623190 |
| 3 3 | 1 2 | 285 | | 0.623190 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.054989 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.084773 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.054989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194440
Printed all double excitations greater than 0.046830
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= 0.565141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522661 14.222323
2 0.556657 15.147395
3 0.565141 15.378277
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 -458.465564421347494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2907 %
Double Excitation Contribution : 3.7093 %
||T1||/||T2|| : 5.0951
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 | 239 | | 0.687684 |
| 3 3 | 1 2 | 285 | | -0.687684 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059421 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196256
Printed all double excitations greater than 0.038519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9252 %
Double Excitation Contribution : 7.0748 %
||T1||/||T2|| : 3.6242
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 | 173 | | 0.890410 |
| 1 1 | 3 5 | 175 | | -0.203734 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.061026 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070272 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.060343 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070272 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.060343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.192795
Printed all double excitations greater than 0.053197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5171 %
Double Excitation Contribution : 5.4829 %
||T1||/||T2|| : 4.1519
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 | 173 | | 0.262263 |
| 1 1 | 2 5 | 174 | | -0.286446 |
| 2 2 | 1 2 | 239 | | 0.623172 |
| 3 3 | 1 2 | 285 | | 0.623172 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.054988 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.084771 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.054988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194440
Printed all double excitations greater than 0.046831
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= 0.556657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522674 14.222681
2 0.556673 15.147850
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.474032445987859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2933 %
Double Excitation Contribution : 3.7067 %
||T1||/||T2|| : 5.0969
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 | 239 | | 0.687694 |
| 3 3 | 1 2 | 285 | | -0.687694 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059388 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196258
Printed all double excitations greater than 0.038506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9322 %
Double Excitation Contribution : 7.0678 %
||T1||/||T2|| : 3.6261
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 | 173 | | 0.890452 |
| 1 1 | 3 5 | 175 | | -0.203722 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.060990 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070202 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.060308 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070202 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.060308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.192803
Printed all double excitations greater than 0.053171
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522715 14.223794
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.507990897175432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3005 %
Double Excitation Contribution : 3.6995 %
||T1||/||T2|| : 5.1020
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 | 239 | | 0.687721 |
| 3 3 | 1 2 | 285 | | -0.687721 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059296 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038468
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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= 0.527324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4925867993 13.4039686515
2 0.5122081220 13.9378920029
3 0.5268213794 14.3355389641
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.538118913325320
@@ 1 2 -458.518497590602351
@@ 1 3 -458.503884333217115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1558 %
Double Excitation Contribution (+/-): 0.3425 % / 0.5017 %
||T1||/||T2|| : 10.8377
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 | 239 | | 0.661429 |
| 3 3 | 1 2 | 285 | | 0.661429 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8792 %
Double Excitation Contribution (+/-): 0.2058 % / 0.9151 %
||T1||/||T2|| : 9.3926
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 | 239 | | -0.688503 |
| 3 3 | 1 2 | 285 | | 0.688503 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0888 %
Double Excitation Contribution (+/-): 0.1982 % / 0.7130 %
||T1||/||T2|| : 10.4281
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 | 173 | | -0.318418 |
| 1 1 | 3 5 | 175 | | 0.242090 |
| 2 2 | 2 2 | 240 | | -0.618447 |
| 3 3 | 2 2 | 286 | | -0.618447 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.004087 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005267 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008586 |
| 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.004979 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005998 |
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.005167 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.005047 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006018 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005376 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005938 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.005114 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004276 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006951 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.007458 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.012801 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | 0.004570 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.010873 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.004068 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007818 |
| 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.004669 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003886 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.010892 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.005325 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.008083 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003889 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004529 |
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | -0.004043 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004930 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005264 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004854 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006307 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | -0.004216 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.005047 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006018 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005376 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005938 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.005114 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004276 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006951 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.007458 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.012801 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | 0.004570 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.010873 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.004068 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007818 |
| 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.004669 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003886 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.010892 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.005325 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.008083 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003889 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004529 |
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | -0.004043 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004930 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005264 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004854 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006307 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | -0.004216 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012890 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005778 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008791 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006344 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008574 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004448 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006344 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008574 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007139 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003890 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004108 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004550 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007139 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003890 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004108 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004448 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004550 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012890 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005778 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005474 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003956 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006150 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.012655 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003840 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006083 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.009926 |
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.004288 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006779 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.007104 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003921 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004276 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.012655 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006083 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.009926 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.006779 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007104 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | -0.005628 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.005628 |
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.004504 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | 0.009793 |
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.004504 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009793 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005474 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004276 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.012655 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006083 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.009926 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.006779 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007104 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003956 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006150 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.012655 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003840 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006083 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.009926 |
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.004288 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006779 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.007104 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003921 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.005628 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | 0.005628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.003818
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= 0.526821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492587 13.403966
2 0.512208 13.937888
3 0.526821 14.335539
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 -458.503884316558413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1558 %
Double Excitation Contribution (+/-): 0.3425 % / 0.5017 %
||T1||/||T2|| : 10.8377
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 | 239 | | 0.661430 |
| 3 3 | 1 2 | 285 | | 0.661430 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8792 %
Double Excitation Contribution (+/-): 0.2058 % / 0.9151 %
||T1||/||T2|| : 9.3926
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 | 239 | | -0.688503 |
| 3 3 | 1 2 | 285 | | 0.688503 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0888 %
Double Excitation Contribution (+/-): 0.1982 % / 0.7130 %
||T1||/||T2|| : 10.4281
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 | 173 | | -0.318417 |
| 1 1 | 3 5 | 175 | | 0.242089 |
| 2 2 | 2 2 | 240 | | -0.618447 |
| 3 3 | 2 2 | 286 | | -0.618447 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.004087 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005267 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008586 |
| 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.004979 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005998 |
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.005167 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.005047 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006018 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005376 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005938 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.005114 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004276 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006951 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.007458 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.012801 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | 0.004570 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.010873 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.004068 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007818 |
| 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.004669 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003886 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.010892 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.005325 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.008083 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003889 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004529 |
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | -0.004043 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004930 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005264 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004854 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006307 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | -0.004216 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.005047 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006018 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005376 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005938 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.005114 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004276 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006951 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.007458 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.012801 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | 0.004570 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.010873 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.004068 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007818 |
| 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.004669 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003886 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.010892 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.005325 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.008083 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003889 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004529 |
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | -0.004043 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004930 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005264 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004854 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006307 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | -0.004216 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012890 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005778 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008791 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006344 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008574 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004448 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006344 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008574 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007139 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003890 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004108 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004550 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007139 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003890 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004108 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004448 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004550 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012890 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005778 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005474 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003956 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006150 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.012655 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003840 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006083 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.009926 |
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.004288 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006779 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.007104 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003921 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004276 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.012655 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006083 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.009926 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.006779 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007104 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | -0.005628 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.005628 |
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.004504 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | 0.009793 |
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.004504 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009793 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005474 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004276 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.012655 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006083 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.009926 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.006779 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007104 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003956 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006150 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.012655 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003840 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006083 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.009926 |
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.004288 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006779 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.007104 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003921 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.005628 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | 0.005628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.003818
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= 0.512208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492584 13.403881
2 0.512222 13.938259
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.518484099231330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1558 %
Double Excitation Contribution (+/-): 0.3425 % / 0.5017 %
||T1||/||T2|| : 10.8377
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 | 239 | | 0.661430 |
| 3 3 | 1 2 | 285 | | 0.661430 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8802 %
Double Excitation Contribution (+/-): 0.2056 % / 0.9142 %
||T1||/||T2|| : 9.3969
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 | 239 | | -0.688507 |
| 3 3 | 1 2 | 285 | | 0.688507 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021164
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.492584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492608 13.404559
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.538097219964015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1574 %
Double Excitation Contribution (+/-): 0.3417 % / 0.5010 %
||T1||/||T2|| : 10.8478
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 | 239 | | 0.661439 |
| 3 3 | 1 2 | 285 | | 0.661439 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018359
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.528069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3767079700 10.2507453078
2 0.4551127305 12.3842473685
3 0.5260952593 14.3157802330
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.653997742547347
@@ 2 2 -458.575592982090313
@@ 2 3 -458.504610453247722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5951 %
Double Excitation Contribution : 4.4049 %
||T1||/||T2|| : 4.6585
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 | 159 | | 0.949592 |
| 1 2 | 3 2 | 161 | | -0.197220 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093042 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.043372 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7076 %
Double Excitation Contribution : 4.2924 %
||T1||/||T2|| : 4.7220
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 | 160 | | 0.892441 |
| 1 2 | 3 2 | 161 | | -0.294366 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055973 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060288 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.071012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6378 %
Double Excitation Contribution : 4.3622 %
||T1||/||T2|| : 4.6823
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 | 160 | | 0.356680 |
| 1 2 | 3 2 | 161 | | 0.842894 |
| 1 2 | 5 2 | 163 | | 0.244669 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.061782 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.042156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041772
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= 0.526095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376709 10.250769
2 0.455114 12.384282
3 0.526097 14.315815
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.504609186383959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5951 %
Double Excitation Contribution : 4.4049 %
||T1||/||T2|| : 4.6585
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 | 159 | | 0.949593 |
| 1 2 | 3 2 | 161 | | -0.197217 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093042 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.043372 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7076 %
Double Excitation Contribution : 4.2924 %
||T1||/||T2|| : 4.7220
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 | 160 | | 0.892443 |
| 1 2 | 3 2 | 161 | | -0.294363 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055973 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060288 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.071012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6378 %
Double Excitation Contribution : 4.3622 %
||T1||/||T2|| : 4.6823
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 | 160 | | 0.356673 |
| 1 2 | 3 2 | 161 | | 0.842896 |
| 1 2 | 5 2 | 163 | | 0.244670 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.061782 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.042156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041772
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= 0.455114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376787 10.252892
2 0.455195 12.386483
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.575510820354623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6197 %
Double Excitation Contribution : 4.3803 %
||T1||/||T2|| : 4.6722
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 | 159 | | 0.949729 |
| 1 2 | 3 2 | 161 | | -0.197203 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092626 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.043310 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195571
Printed all double excitations greater than 0.041858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7264 %
Double Excitation Contribution : 4.2736 %
||T1||/||T2|| : 4.7328
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 | 160 | | 0.892564 |
| 1 2 | 3 2 | 161 | | -0.294352 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055670 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060053 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.070747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041345
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376870 10.255154
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.653835742270587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6444 %
Double Excitation Contribution : 4.3556 %
||T1||/||T2|| : 4.6860
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 | 159 | | 0.949861 |
| 1 2 | 3 2 | 161 | | -0.197200 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092213 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.043248 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195596
Printed all double excitations greater than 0.041740
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.508821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3653627455 9.9420260436
2 0.4295105191 11.6875757561
3 0.5071857377 13.8012259755
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.665342967098979
@@ 2 2 -458.601195193538160
@@ 2 3 -458.523519974846920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7931 %
Double Excitation Contribution (+/-): 0.2712 % / 0.9357 %
||T1||/||T2|| : 9.0473
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 | 159 | | 0.934444 |
| 1 2 | 3 2 | 161 | | -0.299401 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035215 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024002 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9440 %
Double Excitation Contribution (+/-): 0.2096 % / 0.8465 %
||T1||/||T2|| : 9.6796
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 | 159 | | -0.220502 |
| 1 2 | 2 2 | 160 | | 0.785553 |
| 1 2 | 3 2 | 161 | | -0.445684 |
| 1 2 | 5 2 | 163 | | -0.296358 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023031 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7831 %
Double Excitation Contribution (+/-): 0.2575 % / 0.9594 %
||T1||/||T2|| : 9.0097
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 | 160 | | 0.564823 |
| 1 2 | 3 2 | 161 | | 0.737287 |
| 1 2 | 5 2 | 163 | | 0.215981 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024565 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.027368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022063
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= 0.507186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365362 9.941998
2 0.429510 11.687566
3 0.507185 13.801204
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 -458.523520772957283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7931 %
Double Excitation Contribution (+/-): 0.2712 % / 0.9357 %
||T1||/||T2|| : 9.0473
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 | 159 | | 0.934446 |
| 1 2 | 3 2 | 161 | | -0.299396 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035215 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024002 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9440 %
Double Excitation Contribution (+/-): 0.2096 % / 0.8465 %
||T1||/||T2|| : 9.6796
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 | 159 | | -0.220492 |
| 1 2 | 2 2 | 160 | | 0.785557 |
| 1 2 | 3 2 | 161 | | -0.445683 |
| 1 2 | 5 2 | 163 | | -0.296356 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023031 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7831 %
Double Excitation Contribution (+/-): 0.2575 % / 0.9594 %
||T1||/||T2|| : 9.0097
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 | 160 | | 0.564816 |
| 1 2 | 3 2 | 161 | | 0.737291 |
| 1 2 | 5 2 | 163 | | 0.215983 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024565 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.027368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022063
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= 0.429510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365431 9.943877
2 0.429580 11.689476
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.601125342594287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8005 %
Double Excitation Contribution (+/-): 0.2692 % / 0.9303 %
||T1||/||T2|| : 9.0756
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 | 159 | | 0.934499 |
| 1 2 | 3 2 | 161 | | -0.299370 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035037 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023818 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9487 %
Double Excitation Contribution (+/-): 0.2084 % / 0.8429 %
||T1||/||T2|| : 9.7016
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 | 159 | | -0.220495 |
| 1 2 | 2 2 | 160 | | 0.785621 |
| 1 2 | 3 2 | 161 | | -0.445660 |
| 1 2 | 5 2 | 163 | | -0.296318 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022922 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020506
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365486 9.945392
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.665219255643251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8061 %
Double Excitation Contribution (+/-): 0.2677 % / 0.9261 %
||T1||/||T2|| : 9.0973
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 | 159 | | 0.934534 |
| 1 2 | 3 2 | 161 | | -0.299370 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034902 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023679 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021853
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.528069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3767079700 10.2507453079
2 0.4551127305 12.3842473686
3 0.5260952593 14.3157802330
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.653997742543709
@@ 3 2 -458.575592982085652
@@ 3 3 -458.504610453247381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5951 %
Double Excitation Contribution : 4.4049 %
||T1||/||T2|| : 4.6585
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 | 181 | | 0.949592 |
| 1 3 | 3 2 | 183 | | -0.197220 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093042 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.043372 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7076 %
Double Excitation Contribution : 4.2924 %
||T1||/||T2|| : 4.7220
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 | 182 | | 0.892441 |
| 1 3 | 3 2 | 183 | | -0.294366 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055973 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.071012 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6378 %
Double Excitation Contribution : 4.3622 %
||T1||/||T2|| : 4.6823
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 | 182 | | 0.356680 |
| 1 3 | 3 2 | 183 | | 0.842894 |
| 1 3 | 5 2 | 185 | | 0.244669 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.042156 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.061782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041772
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= 0.526095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376709 10.250769
2 0.455114 12.384282
3 0.526097 14.315815
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.504609186372022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5951 %
Double Excitation Contribution : 4.4049 %
||T1||/||T2|| : 4.6585
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 | 181 | | 0.949593 |
| 1 3 | 3 2 | 183 | | -0.197217 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093042 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.043372 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7076 %
Double Excitation Contribution : 4.2924 %
||T1||/||T2|| : 4.7220
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 | 182 | | 0.892443 |
| 1 3 | 3 2 | 183 | | -0.294363 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055973 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.071012 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6378 %
Double Excitation Contribution : 4.3622 %
||T1||/||T2|| : 4.6823
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 | 182 | | 0.356673 |
| 1 3 | 3 2 | 183 | | 0.842896 |
| 1 3 | 5 2 | 185 | | 0.244670 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.042156 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.061782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041772
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= 0.455114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376787 10.252892
2 0.455195 12.386483
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.575510820354339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6197 %
Double Excitation Contribution : 4.3803 %
||T1||/||T2|| : 4.6722
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 | 181 | | 0.949729 |
| 1 3 | 3 2 | 183 | | -0.197203 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092626 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.043310 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195571
Printed all double excitations greater than 0.041858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7264 %
Double Excitation Contribution : 4.2736 %
||T1||/||T2|| : 4.7328
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 | 182 | | 0.892564 |
| 1 3 | 3 2 | 183 | | -0.294352 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055670 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.070747 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041345
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376870 10.255154
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.653835742266040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6444 %
Double Excitation Contribution : 4.3556 %
||T1||/||T2|| : 4.6860
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 | 181 | | 0.949861 |
| 1 3 | 3 2 | 183 | | -0.197200 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092213 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.043248 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195596
Printed all double excitations greater than 0.041740
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.508821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3653627455 9.9420260437
2 0.4295105191 11.6875757562
3 0.5071857377 13.8012259754
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.665342967094375
@@ 3 2 -458.601195193534238
@@ 3 3 -458.523519974853457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7931 %
Double Excitation Contribution (+/-): 0.2712 % / 0.9357 %
||T1||/||T2|| : 9.0473
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 | 181 | | 0.934444 |
| 1 3 | 3 2 | 183 | | -0.299401 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035215 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033745 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9440 %
Double Excitation Contribution (+/-): 0.2096 % / 0.8465 %
||T1||/||T2|| : 9.6796
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 | 181 | | -0.220502 |
| 1 3 | 2 2 | 182 | | 0.785553 |
| 1 3 | 3 2 | 183 | | -0.445684 |
| 1 3 | 5 2 | 185 | | -0.296358 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023031 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7831 %
Double Excitation Contribution (+/-): 0.2575 % / 0.9594 %
||T1||/||T2|| : 9.0097
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 | 182 | | 0.564823 |
| 1 3 | 3 2 | 183 | | 0.737287 |
| 1 3 | 5 2 | 185 | | 0.215981 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024565 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.027368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022063
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= 0.507186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365362 9.941998
2 0.429510 11.687566
3 0.507185 13.801204
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 -458.523520772954043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7931 %
Double Excitation Contribution (+/-): 0.2712 % / 0.9357 %
||T1||/||T2|| : 9.0473
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 | 181 | | 0.934446 |
| 1 3 | 3 2 | 183 | | -0.299396 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035215 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033745 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9440 %
Double Excitation Contribution (+/-): 0.2096 % / 0.8465 %
||T1||/||T2|| : 9.6796
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 | 181 | | -0.220492 |
| 1 3 | 2 2 | 182 | | 0.785557 |
| 1 3 | 3 2 | 183 | | -0.445683 |
| 1 3 | 5 2 | 185 | | -0.296356 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023031 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7831 %
Double Excitation Contribution (+/-): 0.2575 % / 0.9594 %
||T1||/||T2|| : 9.0097
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 | 182 | | 0.564816 |
| 1 3 | 3 2 | 183 | | 0.737291 |
| 1 3 | 5 2 | 185 | | 0.215983 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024565 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.027368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022063
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= 0.429510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365431 9.943877
2 0.429580 11.689476
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.601125342590365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8005 %
Double Excitation Contribution (+/-): 0.2692 % / 0.9303 %
||T1||/||T2|| : 9.0756
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 | 181 | | 0.934499 |
| 1 3 | 3 2 | 183 | | -0.299370 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035037 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033528 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9487 %
Double Excitation Contribution (+/-): 0.2084 % / 0.8429 %
||T1||/||T2|| : 9.7016
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 | 181 | | -0.220495 |
| 1 3 | 2 2 | 182 | | 0.785621 |
| 1 3 | 3 2 | 183 | | -0.445660 |
| 1 3 | 5 2 | 185 | | -0.296318 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022922 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020506
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365486 9.945392
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.665219255639443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8061 %
Double Excitation Contribution (+/-): 0.2677 % / 0.9261 %
||T1||/||T2|| : 9.0973
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 | 181 | | 0.934534 |
| 1 3 | 3 2 | 183 | | -0.299370 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034902 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033366 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021853
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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= 0.587147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5226379733 14.2217026941
2 0.5262245690 14.3192989285
3 0.5861456322 15.9498340020
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.508067739294631
@@ 4 2 -458.504481143563964
@@ 4 3 -458.444560080345923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5209 %
Double Excitation Contribution : 4.4791 %
||T1||/||T2|| : 4.6180
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 | 125 | | 0.684930 |
| 3 2 | 1 2 | 79 | | 0.684930 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062687 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055782 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055782 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7008 %
Double Excitation Contribution : 4.2992 %
||T1||/||T2|| : 4.7181
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 | 125 | | -0.683001 |
| 3 2 | 1 2 | 79 | | 0.683001 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052943 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052943 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052943 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195654
Printed all double excitations greater than 0.041469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9313 %
Double Excitation Contribution : 4.0687 %
||T1||/||T2|| : 4.8557
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 | 126 | | -0.683620 |
| 3 2 | 2 2 | 80 | | 0.683620 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008639 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010010 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008639 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | 0.008124 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010010 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | -0.008124 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.010775 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028621 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.015548 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008170 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.013789 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028621 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.013789 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012333 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.017982 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.028173 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.013830 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.015579 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.014714 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.028173 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.015579 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.014714 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028621 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.028173 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.013789 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.015579 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.014714 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012333 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.010775 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.017982 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028621 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.028173 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.015548 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.013830 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008170 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.013789 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.015579 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.014714 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.011498 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014576 |
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016286 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.008907 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.011498 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.011498 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014576 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014576 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.011498 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014576 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016286 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.008907 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016286 |
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016286 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.008907 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.008907 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.015958 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.009014 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021519 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.012374 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012142 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.011139 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010442 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.019239 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012355 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.010266 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018809 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013536 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018097 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010407 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021519 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.011139 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008077 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010084 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032113 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015254 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015467 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018809 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011179 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008830 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018097 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010407 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021519 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.011139 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008077 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018097 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014193 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008476 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010407 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015933 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010433 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018809 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010645 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008519 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008661 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018809 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008077 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008077 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010084 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.015958 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.009014 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021519 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.012374 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012142 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.011139 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015254 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015467 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018809 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011179 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010442 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010645 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008519 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008661 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018809 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018809 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013536 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015933 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008830 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018097 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014193 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008476 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010407 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010433 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018809 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032113 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.019239 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012355 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.010266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.008068
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= 0.586146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522639 14.221723
2 0.526225 14.319315
3 0.586146 15.949856
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 -458.444559279816019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5209 %
Double Excitation Contribution : 4.4791 %
||T1||/||T2|| : 4.6180
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 | 125 | | 0.684930 |
| 3 2 | 1 2 | 79 | | 0.684930 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062687 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055782 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055782 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7008 %
Double Excitation Contribution : 4.2992 %
||T1||/||T2|| : 4.7181
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 | 125 | | -0.683001 |
| 3 2 | 1 2 | 79 | | 0.683001 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052943 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052943 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052943 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195654
Printed all double excitations greater than 0.041469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9313 %
Double Excitation Contribution : 4.0687 %
||T1||/||T2|| : 4.8557
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 | 126 | | -0.683620 |
| 3 2 | 2 2 | 80 | | 0.683620 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008639 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010010 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008639 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | 0.008124 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010010 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | -0.008124 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.010775 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028621 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.015548 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008170 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.013789 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028621 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.013789 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012333 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.017982 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.028173 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.013830 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.015579 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.014714 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.028173 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.015579 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.014714 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028621 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.028173 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.013789 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.015579 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.014714 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012333 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.010775 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.017982 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028621 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.028173 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.015548 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.013830 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008170 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.013789 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.015579 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.014714 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.011498 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014576 |
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016286 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.008907 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.011498 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.011498 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014576 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014576 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.011498 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014576 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016286 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.008907 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016286 |
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016286 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.008907 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.008907 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.015958 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.009014 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021519 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.012374 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012142 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.011139 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010442 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.019239 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012355 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.010266 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018809 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013536 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018097 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010407 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021519 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.011139 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008077 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010084 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032113 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015254 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015467 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018809 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011179 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008830 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018097 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010407 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021519 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.011139 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008077 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018097 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014193 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008476 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010407 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015933 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010433 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018809 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010645 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008519 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008661 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018809 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008077 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008077 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010084 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.015958 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.009014 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021519 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.012374 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012142 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.011139 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015254 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015467 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018809 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011179 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010442 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010645 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008519 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008661 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018809 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018809 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013536 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015933 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008830 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018097 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014193 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008476 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010407 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010433 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018809 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032113 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.019239 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012355 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.010266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.008068
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= 0.526225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522709 14.223636
2 0.526286 14.320976
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.504419526680522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5385 %
Double Excitation Contribution : 4.4615 %
||T1||/||T2|| : 4.6275
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 | 125 | | 0.684995 |
| 3 2 | 1 2 | 79 | | 0.684995 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062535 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055592 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055592 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195488
Printed all double excitations greater than 0.042244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7179 %
Double Excitation Contribution : 4.2821 %
||T1||/||T2|| : 4.7279
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 | 125 | | -0.683065 |
| 3 2 | 1 2 | 79 | | 0.683065 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052757 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052757 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052757 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195671
Printed all double excitations greater than 0.041387
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522712 14.223708
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.507994053829862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5385 %
Double Excitation Contribution : 4.4615 %
||T1||/||T2|| : 4.6275
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 | 125 | | 0.684995 |
| 3 2 | 1 2 | 79 | | 0.684995 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062535 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055592 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055592 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195488
Printed all double excitations greater than 0.042244
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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= 0.561124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5121775245 13.9370594021
2 0.5272094833 14.3460998102
3 0.5609139413 15.2632447653
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.518528188119660
@@ 4 2 -458.503496229253642
@@ 4 3 -458.469791771294581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8767 %
Double Excitation Contribution (+/-): 0.2062 % / 0.9171 %
||T1||/||T2|| : 9.3819
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 | 125 | | 0.688494 |
| 3 2 | 1 2 | 79 | | 0.688494 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025211 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6645 %
Double Excitation Contribution (+/-): 0.2288 % / 1.1067 %
||T1||/||T2|| : 8.5953
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 | 125 | | -0.694991 |
| 3 2 | 1 2 | 79 | | 0.694991 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030429 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1250 %
Double Excitation Contribution (+/-): 0.1442 % / 0.7309 %
||T1||/||T2|| : 10.6434
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 | 126 | | 0.686760 |
| 3 2 | 2 2 | 80 | | 0.686760 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003856 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003856 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004729 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005168 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004729 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | -0.003883 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005168 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | 0.003883 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003807 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005383 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006993 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.004030 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004810 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004005 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014268 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006952 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005841 |
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003914 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003784 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003892 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004784 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.013128 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.007662 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006856 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004005 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014268 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004784 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.013128 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006952 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.007662 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006856 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003807 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005383 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006993 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005841 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.004030 |
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003914 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004810 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003784 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003892 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005423 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004999 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.006653 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007906 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.005910 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.006653 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004592 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006443 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007906 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008337 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.004087 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004573 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004999 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006872 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008337 |
| 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | 0.003805 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005057 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.004087 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004203 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005423 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004573 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007676 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005305 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004659 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004254 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.011077 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.006248 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005989 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.005689 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004244 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004023 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005277 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007259 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006205 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005236 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004930 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004917 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016181 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005236 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007325 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006083 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003860 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004626 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.004079 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004466 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005588 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004052 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.004026 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005503 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009377 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007155 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004249 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005322 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008107 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004793 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005266 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009542 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005285 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004466 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004052 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004917 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007676 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005305 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004659 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004254 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.011077 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.006248 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005989 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.005689 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004244 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005236 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007325 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006083 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004023 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005277 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005285 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004930 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005588 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008107 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003860 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004626 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005503 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009377 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007155 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004249 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005322 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005266 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009542 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016181 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004793 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007259 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.004026 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006205 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005236 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.004079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.003742
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= 0.560914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512177 13.937058
2 0.527209 14.346098
3 0.560914 15.263246
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 -458.469791738005370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8767 %
Double Excitation Contribution (+/-): 0.2062 % / 0.9171 %
||T1||/||T2|| : 9.3819
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 | 125 | | 0.688494 |
| 3 2 | 1 2 | 79 | | 0.688494 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025211 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6645 %
Double Excitation Contribution (+/-): 0.2288 % / 1.1067 %
||T1||/||T2|| : 8.5953
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 | 125 | | -0.694991 |
| 3 2 | 1 2 | 79 | | 0.694991 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030429 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1250 %
Double Excitation Contribution (+/-): 0.1442 % / 0.7309 %
||T1||/||T2|| : 10.6434
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 | 126 | | 0.686760 |
| 3 2 | 2 2 | 80 | | 0.686760 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003856 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003856 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004729 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005168 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004729 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | -0.003883 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005168 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | 0.003883 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003807 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005383 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006993 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.004030 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004810 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004005 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014268 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006952 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005841 |
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003914 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003784 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003892 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004784 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.013128 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.007662 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006856 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004005 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014268 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004784 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.013128 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006952 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.007662 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006856 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003807 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005383 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006993 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005841 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.004030 |
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003914 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004810 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003784 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003892 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005423 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004999 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.006653 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007906 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.005910 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.006653 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004592 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006443 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007906 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008337 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.004087 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004573 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004999 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006872 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008337 |
| 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | 0.003805 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005057 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.004087 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004203 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005423 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004573 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007676 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005305 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004659 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004254 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.011077 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.006248 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005989 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.005689 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004244 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004023 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005277 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007259 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006205 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005236 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004930 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004917 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016181 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005236 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007325 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006083 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003860 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004626 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.004079 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004466 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005588 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004052 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.004026 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005503 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009377 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007155 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004249 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005322 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008107 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004793 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005266 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009542 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005285 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004466 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004052 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004917 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007676 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005305 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004659 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004254 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.011077 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.006248 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005989 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.005689 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004244 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005236 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007325 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006083 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004023 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005277 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005285 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004930 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005588 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008107 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003860 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004626 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005503 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009377 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007155 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004249 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005322 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005266 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009542 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016181 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004793 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007259 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.004026 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006205 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005236 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.004079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.003742
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= 0.527209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512208 13.937898
2 0.527245 14.347077
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.503460308414560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8790 %
Double Excitation Contribution (+/-): 0.2058 % / 0.9152 %
||T1||/||T2|| : 9.3918
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 | 125 | | 0.688505 |
| 3 2 | 1 2 | 79 | | 0.688505 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025164 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6674 %
Double Excitation Contribution (+/-): 0.2283 % / 1.1043 %
||T1||/||T2|| : 8.6049
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 | 125 | | -0.695003 |
| 3 2 | 1 2 | 79 | | 0.695003 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030385 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023087
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512204 13.937787
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.518501455212174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8790 %
Double Excitation Contribution (+/-): 0.2058 % / 0.9152 %
||T1||/||T2|| : 9.3918
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 | 125 | | 0.688505 |
| 3 2 | 1 2 | 79 | | 0.688505 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025164 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021175
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -458.6362117133
Total MP2 energy: -459.0056273938
Total CC2 energy: -459.0068120557
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5276526 | 14.35816 | 115806.360 | 97.66 |
| ^1A1 | 2 | 0.5651267 | 15.37788 | 124030.979 | 96.38 |
| ^1A1 | 3 | 0.5714484 | 15.54990 | 125418.426 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4947105 | 13.46176 | 108576.407 | 99.42 |
| ^3A1 | 2 | 0.5158131 | 14.03599 | 113207.887 | 99.24 |
| ^3A1 | 3 | 0.5306571 | 14.43991 | 116465.764 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3801183 | 10.34354 | 83426.314 | 97.03 |
| ^1B1 | 2 | 0.4598966 | 12.51442 | 100935.639 | 97.25 |
| ^1B1 | 3 | 0.5313970 | 14.46005 | 116628.158 | 97.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3683173 | 10.02242 | 80836.312 | 99.16 |
| ^3B1 | 2 | 0.4329892 | 11.78223 | 95030.137 | 99.29 |
| ^3B1 | 3 | 0.5110272 | 13.90576 | 112157.516 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3801183 | 10.34354 | 83426.314 | 97.03 |
| ^1B2 | 2 | 0.4598966 | 12.51442 | 100935.639 | 97.25 |
| ^1B2 | 3 | 0.5313970 | 14.46005 | 116628.158 | 97.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3683173 | 10.02242 | 80836.312 | 99.16 |
| ^3B2 | 2 | 0.4329892 | 11.78223 | 95030.137 | 99.29 |
| ^3B2 | 3 | 0.5110272 | 13.90576 | 112157.516 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5276526 | 14.35816 | 115806.352 | 97.17 |
| ^1A2 | 2 | 0.5311672 | 14.45379 | 116577.724 | 97.31 |
| ^1A2 | 3 | 0.5933008 | 16.14454 | 130214.481 | 97.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5158136 | 14.03600 | 113208.007 | 99.24 |
| ^3A2 | 2 | 0.5323580 | 14.48620 | 116839.082 | 99.13 |
| ^3A2 | 3 | 0.5651879 | 15.37954 | 124044.396 | 99.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.4791594490
2 ^1A1 -458.4416853270
3 ^1A1 -458.4353636568
1 ^3A1 -458.5121015418
2 ^3A1 -458.4909989639
3 ^3A1 -458.4761549841
1 ^1B1 -458.6266937963
2 ^1B1 -458.5469154415
3 ^1B1 -458.4754150629
1 ^3B1 -458.6384947151
2 ^3B1 -458.5738228863
3 ^3B1 -458.4957848082
1 ^1B2 -458.6266937963
2 ^1B2 -458.5469154415
3 ^1B2 -458.4754150629
1 ^3B2 -458.6384947151
2 ^3B2 -458.5738228863
3 ^3B2 -458.4957848082
1 ^1A2 -458.4791594860
2 ^1A2 -458.4756448577
3 ^1A2 -458.4135112221
1 ^3A2 -458.4909984195
2 ^3A2 -458.4744540206
3 ^3A2 -458.4416241948
Total SCF energy: -458.6362117133
Total RSTAR energy: -459.0068120557
Total CCSD energy: -459.0200499838
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5249381 | 14.28429 | 115210.603 | 96.88 |
| ^1A1 | 2 | 0.5604582 | 15.25084 | 123006.362 | 94.56 |
| ^1A1 | 3 | 0.5691362 | 15.48698 | 124910.948 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4934027 | 13.42617 | 108289.376 | 99.29 |
| ^3A1 | 2 | 0.5138990 | 13.98390 | 112787.793 | 99.08 |
| ^3A1 | 3 | 0.5273243 | 14.34922 | 115734.302 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3793241 | 10.32193 | 83252.016 | 96.41 |
| ^1B1 | 2 | 0.4573035 | 12.44386 | 100366.514 | 96.41 |
| ^1B1 | 3 | 0.5280693 | 14.36950 | 115897.819 | 96.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3672170 | 9.99248 | 80594.825 | 99.03 |
| ^3B1 | 2 | 0.4306641 | 11.71897 | 94519.850 | 99.12 |
| ^3B1 | 3 | 0.5088208 | 13.84572 | 111673.250 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3793241 | 10.32193 | 83252.016 | 96.41 |
| ^1B2 | 2 | 0.4573035 | 12.44386 | 100366.514 | 96.41 |
| ^1B2 | 3 | 0.5280693 | 14.36950 | 115897.819 | 96.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3672170 | 9.99248 | 80594.825 | 99.03 |
| ^3B2 | 2 | 0.4306641 | 11.71897 | 94519.850 | 99.12 |
| ^3B2 | 3 | 0.5088208 | 13.84572 | 111673.250 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5249381 | 14.28429 | 115210.594 | 96.28 |
| ^1A2 | 2 | 0.5284836 | 14.38077 | 115988.733 | 96.47 |
| ^1A2 | 3 | 0.5871467 | 15.97707 | 128863.800 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5138991 | 13.98391 | 112787.823 | 99.08 |
| ^3A2 | 2 | 0.5291544 | 14.39902 | 116135.957 | 98.91 |
| ^3A2 | 3 | 0.5611235 | 15.26895 | 123152.375 | 99.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.4951118460
2 ^1A1 -458.4595917556
3 ^1A1 -458.4509138238
1 ^3A1 -458.5266472797
2 ^3A1 -458.5061509828
3 ^3A1 -458.4927256988
1 ^1B1 -458.6407258862
2 ^1B1 -458.5627464935
3 ^1B1 -458.4919806606
1 ^3B1 -458.6528329379
2 ^3B1 -458.5893858553
3 ^3B1 -458.5112292141
1 ^1B2 -458.6407258862
2 ^1B2 -458.5627464935
3 ^1B2 -458.4919806606
1 ^3B2 -458.6528329379
2 ^3B2 -458.5893858553
3 ^3B2 -458.5112292141
1 ^1A2 -458.4951118895
2 ^1A2 -458.4915664239
3 ^1A2 -458.4329033048
1 ^3A2 -458.5061508466
2 ^3A2 -458.4908956256
3 ^3A2 -458.4589264687
Total SCF energy: -458.6362117133
Total RSTAR energy: -459.0200499838
Total CC3 energy: -459.0307057126
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5227148 | 14.22379 | 114722.640 | 96.30 |
| ^1A1 | 2 | 0.5566733 | 15.14785 | 122175.659 | 92.93 |
| ^1A1 | 3 | 0.5651413 | 15.37828 | 124034.175 | 94.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4926085 | 13.40456 | 108115.066 | 99.16 |
| ^3A1 | 2 | 0.5122216 | 13.93826 | 112419.649 | 98.88 |
| ^3A1 | 3 | 0.5268214 | 14.33554 | 115623.931 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3768700 | 10.25515 | 82713.397 | 95.64 |
| ^1B1 | 2 | 0.4551949 | 12.38648 | 99903.730 | 95.73 |
| ^1B1 | 3 | 0.5260965 | 14.31581 | 115464.840 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3654865 | 9.94539 | 80215.005 | 98.81 |
| ^3B1 | 2 | 0.4295804 | 11.68948 | 94281.992 | 98.95 |
| ^3B1 | 3 | 0.5071849 | 13.80120 | 111314.227 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3768700 | 10.25515 | 82713.397 | 95.64 |
| ^1B2 | 2 | 0.4551949 | 12.38648 | 99903.730 | 95.73 |
| ^1B2 | 3 | 0.5260965 | 14.31581 | 115464.840 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3654865 | 9.94539 | 80215.005 | 98.81 |
| ^3B2 | 2 | 0.4295804 | 11.68948 | 94281.992 | 98.95 |
| ^3B2 | 3 | 0.5071849 | 13.80120 | 111314.227 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5227117 | 14.22371 | 114721.948 | 95.54 |
| ^1A2 | 2 | 0.5262862 | 14.32098 | 115506.466 | 95.72 |
| ^1A2 | 3 | 0.5861464 | 15.94986 | 128644.271 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5122043 | 13.93779 | 112415.840 | 98.88 |
| ^3A2 | 2 | 0.5272454 | 14.34708 | 115716.990 | 98.67 |
| ^3A2 | 3 | 0.5609140 | 15.26325 | 123106.387 | 99.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.5079908972
2 ^1A1 -458.4740324460
3 ^1A1 -458.4655644213
1 ^3A1 -458.5380972200
2 ^3A1 -458.5184840992
3 ^3A1 -458.5038843166
1 ^1B1 -458.6538357423
2 ^1B1 -458.5755108204
3 ^1B1 -458.5046091864
1 ^3B1 -458.6652192556
2 ^3B1 -458.6011253426
3 ^3B1 -458.5235207730
1 ^1B2 -458.6538357423
2 ^1B2 -458.5755108204
3 ^1B2 -458.5046091864
1 ^3B2 -458.6652192556
2 ^3B2 -458.6011253426
3 ^3B2 -458.5235207730
1 ^1A2 -458.5079940538
2 ^1A2 -458.5044195267
3 ^1A2 -458.4445592798
1 ^3A2 -458.5185014552
2 ^3A2 -458.5034603084
3 ^3A2 -458.4697917380
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 39265.375 9869.400
Date and time (Linux) : Thu Jan 23 10:12:04 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 hours 54 minutes 29 seconds
Total wall time used in DALTON: 2 hours 44 minutes 30 seconds
Date and time (Linux) : Thu Jan 23 10:12:04 2020
Host name : nazare034.cluster
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