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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 18:44:52 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*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 3.000
*******************************************************************
*********** 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 0.08403986 Isotope 1
1 : 0.00000000 0.00000000 -2.91596014 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 -2.9159601395
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0840398605
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.468825 0.000000 1.000000 0.000000
IC 2.468825 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 204704.30 MHz ( 6.828200 cm-1)
@ Nuclear repulsion energy : 5.666666666667 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 -1.48728251 -3.78029483 -12.60970625
Time used in DERHAM is 0.20 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120169 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.91 seconds
Total CPU time used in HERMIT: 3.44 seconds
Total wall time used in HERMIT: 0.88 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
-104.884272 -10.684478 -8.072416 -2.428069 -0.677169
-0.313686 -0.222224 -0.172936 -0.020898
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) : Wed Jan 22 18:44:53 2020
Host name : nazare095.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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.87 seconds
WALL time used in FORMSUP is 0.29 seconds
@ 1 -460.004376573 1.41D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004207
@ MULPOP H 0.10; Cl -0.10;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.066183011 2.62D-01 -6.18D-02 5 2 2 0
Virial theorem: -V/T = 1.999654
@ MULPOP H 0.19; Cl -0.19;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.070599886 7.97D-02 -4.42D-03 5 2 2 0
Virial theorem: -V/T = 2.000996
@ MULPOP H 0.18; Cl -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.071129738 2.21D-02 -5.30D-04 5 2 2 0
Virial theorem: -V/T = 2.000599
@ MULPOP H 0.20; Cl -0.20;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.071226890 6.59D-03 -9.72D-05 5 2 2 0
Virial theorem: -V/T = 2.000639
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 6 -460.071236492 1.60D-03 -9.60D-06 5 2 2 0
Virial theorem: -V/T = 2.000646
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 7 -460.071236884 2.93D-04 -3.92D-07 5 2 2 0
Virial theorem: -V/T = 2.000648
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 8 -460.071236898 7.42D-05 -1.35D-08 5 2 2 0
Virial theorem: -V/T = 2.000648
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 9 -460.071236899 1.14D-05 -8.01D-10 5 2 2 0
Virial theorem: -V/T = 2.000648
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 10 -460.071236899 1.15D-06 -1.46D-11 5 2 2 0
Virial theorem: -V/T = 2.000648
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 11 -460.071236899 3.14D-07 -2.84D-13 5 2 2 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -460.071236898634 3.14D-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 -104.85867317 -10.57928989 -8.04591171 -1.07573003 -0.55971395
0.04518503 0.23761140 0.25307587 0.36496595 0.52279277
0.64729543 0.93761370 0.97881056 1.11642983 1.43454217
1.47807642 1.48423827 1.50912656 2.05969066 2.18330944
2.24100859 2.43275051 2.51765841 3.09881764 3.33126053
2 B1 -8.04458607 -0.46968069 0.30144828 0.42688977 0.73034954
1.14005139 1.43597510 1.56404388 1.67617291 1.94332996
2.31150834 2.71735469 3.92437542 4.02340019 4.13225028
4.30015083 4.49346094 4.61928294 6.00857060 6.22584417
6.93235971 8.57987180
3 B2 -8.04458607 -0.46968069 0.30144828 0.42688977 0.73034954
1.14005139 1.43597510 1.56404388 1.67617291 1.94332996
2.31150834 2.71735469 3.92437542 4.02340019 4.13225028
4.30015083 4.49346094 4.61928294 6.00857060 6.22584417
6.93235971 8.57987180
4 A2 0.52279277 1.47807642 1.50912656 2.18330944 3.94043167
3.94564160 4.01819567 4.31445910 6.23867667 8.13494982
8.71455053
E(LUMO) : 0.04518503 au (symmetry 1)
- E(HOMO) : -0.46968069 au (symmetry 3)
------------------------------------------
gap : 0.51486572 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.733 0.507
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.071236898634
@ Nuclear repulsion: 5.666666666667
@ Electronic energy: -465.737903565300
@ Final gradient norm: 0.000000314165
Date and time (Linux) : Wed Jan 22 18:44:53 2020
Host name : nazare095.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0003 0.0004 -0.2064 -0.6114 -0.6105 -0.1398
2 H :s 0.0000 0.0001 0.0001 0.0065 0.0202 -0.0224 0.2272
3 H :s -0.0000 -0.0003 -0.0003 0.0544 0.0503 0.3672 -2.0807
4 H :s 0.0000 -0.0002 -0.0000 0.0502 0.0867 -1.3019 1.5470
5 H :pz 0.0000 0.0001 0.0002 0.0009 -0.0033 -0.0282 0.0688
6 H :pz -0.0001 -0.0003 -0.0006 -0.0165 -0.0079 0.1216 -0.2605
7 H :pz 0.0000 -0.0002 -0.0001 -0.0090 -0.0253 -0.0508 0.1663
8 H :dxx 0.0000 -0.0000 -0.0000 -0.0002 -0.0003 -0.0033 0.0101
9 H :dyy 0.0000 -0.0000 -0.0000 -0.0002 -0.0003 -0.0033 0.0101
11 H :dxx 0.0000 0.0000 0.0000 -0.0011 0.0006 -0.0270 0.1288
12 H :dyy 0.0000 0.0000 0.0000 -0.0011 0.0006 -0.0270 0.1288
13 H :dzz -0.0000 -0.0001 -0.0001 -0.0034 -0.0032 -0.0299 0.1260
14 H :fxxz 0.0000 0.0000 0.0001 0.0010 -0.0002 -0.0126 0.0267
15 H :fyyz 0.0000 0.0000 0.0001 0.0010 -0.0002 -0.0126 0.0267
16 H :fzzz 0.0000 0.0000 0.0001 0.0008 -0.0006 -0.0112 0.0270
17 Cl :s -1.0002 0.0001 0.0000 -0.0001 0.0002 0.0002 0.0055
18 Cl :s -0.0024 1.0032 -0.0015 0.0016 0.0077 0.0090 0.0956
19 Cl :s -0.0064 0.0096 0.0080 -0.9606 0.2159 0.2446 0.2137
20 Cl :s -0.0011 -0.0094 0.0009 -0.0192 -0.0221 -0.0781 -1.7391
21 Cl :s 0.0035 0.0168 -0.0010 0.0363 0.0096 -0.3807 1.3214
22 Cl :s 0.0015 -0.0008 -0.0021 0.0154 0.1362 1.5062 3.2583
23 Cl :pz 0.0024 0.0050 -0.9880 -0.0022 -0.0136 0.1093 0.0686
24 Cl :pz 0.0079 0.0277 0.0383 0.0265 0.7067 -0.1328 -0.0004
25 Cl :pz -0.0045 -0.0175 -0.0246 -0.0090 -0.0018 -0.5164 -0.3375
26 Cl :pz -0.0048 -0.0176 -0.0252 0.0178 0.0358 0.8563 0.5448
27 Cl :pz -0.0018 -0.0063 -0.0080 -0.0062 -0.0348 -0.8060 -0.2280
28 Cl :dxx 0.0006 -0.0030 -0.0012 0.0006 0.0082 0.0087 -0.0308
29 Cl :dyy 0.0006 -0.0030 -0.0012 0.0006 0.0082 0.0087 -0.0308
30 Cl :dzz 0.0006 -0.0000 0.0011 -0.0033 -0.0187 -0.0213 -0.0970
31 Cl :dxx 0.0001 0.0036 0.0007 -0.0028 -0.0123 -0.0241 -0.2446
32 Cl :dyy 0.0001 0.0036 0.0007 -0.0028 -0.0123 -0.0241 -0.2446
33 Cl :dzz -0.0000 -0.0047 -0.0058 0.0003 0.0099 0.0093 -0.1886
34 Cl :dxx 0.0001 -0.0012 -0.0002 -0.0042 -0.0057 -0.1346 -0.6202
35 Cl :dyy 0.0001 -0.0012 -0.0002 -0.0042 -0.0057 -0.1346 -0.6202
36 Cl :dzz 0.0001 -0.0009 -0.0001 -0.0057 -0.0337 -0.1244 -0.7678
40 Cl :fxxz 0.0001 0.0006 0.0009 -0.0030 -0.0067 -0.1130 -0.0774
41 Cl :fyyz 0.0001 0.0006 0.0009 -0.0030 -0.0067 -0.1130 -0.0774
42 Cl :fzzz 0.0001 0.0005 0.0010 -0.0011 -0.0004 -0.1187 -0.0728
43 Cl :g500 0.0000 -0.0007 -0.0002 -0.0000 0.0014 0.0019 -0.0115
44 Cl :g500 0.0001 -0.0014 -0.0003 -0.0000 0.0028 0.0038 -0.0230
45 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0037 -0.0285
46 Cl :g500 0.0000 -0.0007 -0.0002 -0.0000 0.0014 0.0019 -0.0115
47 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0037 -0.0285
48 Cl :g500 0.0000 0.0001 0.0005 -0.0010 -0.0037 -0.0053 -0.0215
Orbital 8 9 10 11 12 13 14
1 H :s -0.0372 -0.2062 0.0000 -0.2560 0.3795 0.9634 -2.2608
2 H :s -0.1072 -0.0313 -0.0000 -0.1876 -0.0378 -0.0972 -1.4251
3 H :s 1.0077 0.1212 -0.0000 1.8411 0.8859 1.5076 7.0801
4 H :s -1.0539 2.5903 -0.0000 -0.5609 -0.2683 1.9621 0.0851
5 H :pz 0.0083 0.1663 0.0000 -0.4913 0.1154 0.6407 0.2536
6 H :pz -0.0145 -0.5633 -0.0000 1.8027 -0.4439 -2.3665 -0.9445
7 H :pz 0.1647 0.6509 0.0000 -0.9816 0.9646 3.2970 1.4667
8 H :dxx -0.0026 0.0038 0.0010 -0.0054 0.0063 0.0139 -0.0228
9 H :dyy -0.0026 0.0038 -0.0010 -0.0054 0.0063 0.0139 -0.0228
10 H :dzz -0.0047 0.0015 0.0000 -0.0077 -0.0024 -0.0041 -0.0339
11 H :dxx -0.0549 -0.0021 -0.0068 -0.0992 0.0063 0.0100 -0.5452
12 H :dyy -0.0549 -0.0021 0.0068 -0.0992 0.0063 0.0100 -0.5452
13 H :dzz -0.0463 0.0417 -0.0000 -0.0653 0.0669 0.2055 -0.4455
14 H :fxxz 0.0040 0.0653 0.0007 -0.1779 0.0452 0.2359 0.0919
15 H :fyyz 0.0040 0.0653 -0.0007 -0.1779 0.0452 0.2359 0.0919
16 H :fzzz 0.0009 0.0571 0.0000 -0.1854 0.0441 0.2425 0.0922
17 Cl :s 0.0114 -0.0067 0.0000 -0.0035 0.0297 -0.0109 -0.0036
18 Cl :s 0.1911 -0.1149 0.0000 -0.0652 0.5664 -0.2116 -0.0670
19 Cl :s 0.2373 -0.1208 0.0000 -0.1684 2.1307 -0.8608 -0.2051
20 Cl :s -3.9122 2.5671 -0.0000 1.3454 -11.1320 5.0500 1.5415
21 Cl :s 1.7739 0.2318 0.0000 -1.0287 12.5962 -3.9818 -2.0848
22 Cl :s 10.3563 -10.5360 0.0000 -2.3820 13.8191 -12.2943 -2.5310
23 Cl :pz -0.4193 -0.9016 -0.0000 -0.5168 -0.3649 -0.1062 -0.9134
24 Cl :pz -1.6621 -3.5894 -0.0000 -1.8345 -0.9372 0.0527 -2.8989
25 Cl :pz 2.0846 4.0563 0.0000 2.3613 2.6356 1.5483 5.1826
26 Cl :pz -3.7194 -6.6600 0.0000 -4.0350 -5.3436 -3.1443 -9.0461
27 Cl :pz 1.2223 3.9412 0.0000 1.3584 0.8458 2.1965 2.2232
28 Cl :dxx -0.1153 0.0584 -0.0683 0.0842 -0.2908 0.1399 0.0668
29 Cl :dyy -0.1153 0.0584 0.0683 0.0842 -0.2908 0.1399 0.0668
30 Cl :dzz -0.0983 0.0916 0.0000 -0.0499 -0.2719 0.0273 -0.0257
31 Cl :dxx -0.5148 0.3669 -0.0531 0.1790 -1.4916 0.6721 0.1414
32 Cl :dyy -0.5148 0.3669 0.0531 0.1790 -1.4916 0.6721 0.1414
33 Cl :dzz -0.5444 0.3090 -0.0000 0.1652 -1.5319 0.8489 0.3473
34 Cl :dxx -1.7702 1.5498 -0.4864 0.7535 -3.4203 2.3581 0.4262
35 Cl :dyy -1.7702 1.5498 0.4864 0.7535 -3.4203 2.3581 0.4262
36 Cl :dzz -1.8464 1.2351 -0.0000 -0.0234 -4.0230 0.7031 -0.0009
37 Cl :fxxz 0.0160 0.0224 -0.0002 0.0096 0.0314 0.0329 0.0449
38 Cl :fyyz 0.0160 0.0224 0.0002 0.0096 0.0314 0.0329 0.0449
39 Cl :fzzz 0.0092 0.0078 -0.0000 0.0100 0.0193 0.0031 0.0269
40 Cl :fxxz 0.4857 0.8600 0.0043 0.5166 0.7278 0.4711 1.2197
41 Cl :fyyz 0.4857 0.8600 -0.0043 0.5166 0.7278 0.4711 1.2197
42 Cl :fzzz 0.5071 0.9228 0.0000 0.5446 0.7938 0.6385 1.4165
43 Cl :g500 -0.0312 0.0148 0.0084 0.0101 -0.0836 0.0326 0.0230
44 Cl :g500 -0.0624 0.0297 -0.0000 0.0203 -0.1673 0.0652 0.0460
45 Cl :g500 -0.0580 0.0458 0.0071 0.0289 -0.1483 0.0655 0.0061
46 Cl :g500 -0.0312 0.0148 -0.0084 0.0101 -0.0836 0.0326 0.0230
47 Cl :g500 -0.0580 0.0458 -0.0071 0.0289 -0.1483 0.0655 0.0061
48 Cl :g500 -0.0262 0.0280 0.0000 0.0088 -0.0714 0.0165 -0.0144
Orbital 15
1 H :s -0.3531
2 H :s -0.6333
3 H :s 3.0898
4 H :s -0.6274
5 H :pz 0.7556
6 H :pz -3.0405
7 H :pz 1.9814
10 H :dzz -0.0113
11 H :dxx -0.1702
12 H :dyy -0.1702
13 H :dzz -0.1825
14 H :fxxz 0.2612
15 H :fyyz 0.2612
16 H :fzzz 0.3053
18 Cl :s 0.1544
19 Cl :s 0.5892
20 Cl :s -3.4566
21 Cl :s 3.0010
22 Cl :s 5.3582
23 Cl :pz 2.7846
24 Cl :pz 9.1371
25 Cl :pz -13.4552
26 Cl :pz 23.0822
27 Cl :pz -4.2089
28 Cl :dxx 0.0900
29 Cl :dyy 0.0900
30 Cl :dzz -0.4495
31 Cl :dxx -0.7618
32 Cl :dyy -0.7618
33 Cl :dzz 0.1761
34 Cl :dxx -1.4236
35 Cl :dyy -1.4236
36 Cl :dzz -1.2852
37 Cl :fxxz -0.0723
38 Cl :fyyz -0.0723
39 Cl :fzzz -0.0530
40 Cl :fxxz -2.9585
41 Cl :fyyz -2.9585
42 Cl :fzzz -3.1052
43 Cl :g500 0.0304
44 Cl :g500 0.0608
45 Cl :g500 -0.1180
46 Cl :g500 0.0304
47 Cl :g500 -0.1180
48 Cl :g500 -0.1386
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0043 0.0404 -0.4469 -0.6580 -0.1224 -0.5763
2 H :px -0.0001 0.0071 -0.1407 1.6069 2.4117 0.4686 2.1841
3 H :px -0.0001 -0.0202 0.0824 -0.9389 -1.6337 -0.1718 -0.3070
4 H :dxz 0.0000 -0.0003 -0.0004 -0.0020 0.0029 0.0001 -0.0152
5 H :dxz -0.0001 -0.0033 -0.0083 0.0069 -0.0153 0.0284 0.1391
6 H :fxxx 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203
7 H :fxyy 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203
8 H :fxzz 0.0000 -0.0016 0.0147 -0.1680 -0.2502 -0.0476 -0.2246
9 Cl :px -1.0015 0.0071 -1.2370 -0.1344 -0.0657 3.2875 -0.2515
10 Cl :px -0.0010 -0.9514 -4.7533 -0.4533 -0.1915 10.5480 -0.8596
11 Cl :px 0.0041 -0.0267 5.3660 0.5653 0.3520 -15.8764 1.0703
12 Cl :px 0.0028 0.0254 -8.4845 -0.8478 -0.6580 26.1882 -1.5383
13 Cl :px 0.0006 -0.0350 3.2638 0.5681 0.5884 -4.8409 0.3784
14 Cl :dxz 0.0029 0.0032 -0.0040 0.1184 -0.1186 -0.0161 -0.7349
15 Cl :dxz -0.0082 -0.0020 -0.0068 0.0026 -0.0725 0.0223 1.2962
16 Cl :dxz 0.0001 0.0077 -0.0391 0.5236 -1.0189 -0.0122 0.9296
17 Cl :fxxx -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068
18 Cl :fxyy -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068
19 Cl :fxzz -0.0006 -0.0005 0.0151 -0.0060 -0.0065 -0.0666 -0.0145
20 Cl :fxxx -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548
21 Cl :fxyy -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548
22 Cl :fxzz -0.0001 -0.0078 1.1477 0.1272 0.1005 -3.6075 0.4753
23 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457
24 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457
25 Cl :g500 0.0008 0.0005 0.0007 0.0031 0.0109 -0.0034 -0.2411
Orbital 8 9 10 11 12
1 H :px 0.0000 0.6860 -2.1397 -0.1146 0.2227
2 H :px -0.0000 -2.6407 8.1481 0.4250 -0.8418
3 H :px 0.0000 1.1626 -1.5917 -0.1665 1.0311
4 H :dxz 0.0000 0.0122 0.0144 0.0088 -0.1413
5 H :dxz 0.0000 -0.0655 -0.1220 -0.0595 1.3763
6 H :fxxx -0.0009 0.2545 -0.8137 -0.0447 0.0846
7 H :fxyy 0.0027 0.2545 -0.8137 -0.0447 0.0846
8 H :fxzz 0.0000 0.2811 -0.8025 -0.0382 0.0765
9 Cl :px -0.0000 0.0433 -0.3021 1.0075 -0.3391
10 Cl :px -0.0000 0.1950 -1.0317 4.6726 -1.0640
11 Cl :px 0.0000 -0.3887 1.5664 -11.4179 0.6344
12 Cl :px 0.0000 0.9742 -2.7346 30.8230 0.6070
13 Cl :px 0.0000 -0.3869 0.6673 -2.7135 0.1293
14 Cl :dxz 0.0000 -0.5688 0.1200 0.0188 0.1135
15 Cl :dxz -0.0000 0.9599 -0.1473 -0.0488 -0.1084
16 Cl :dxz 0.0000 0.9465 -0.1455 -0.0853 0.8469
17 Cl :fxxx 0.0216 -0.0160 0.0019 -0.1836 -0.0253
18 Cl :fxyy -0.0649 -0.0160 0.0019 -0.1836 -0.0253
19 Cl :fxzz -0.0000 0.0382 0.0393 -0.1820 0.0458
20 Cl :fxxx -0.2167 0.0043 0.4555 -4.2093 0.0373
21 Cl :fxyy 0.6501 0.0043 0.4555 -4.2093 0.0373
22 Cl :fxzz -0.0000 -0.6788 0.0699 -4.1558 -0.6684
23 Cl :g500 0.0006 -0.1808 0.0320 0.0079 0.0244
24 Cl :g500 -0.0018 -0.1808 0.0320 0.0079 0.0244
25 Cl :g500 0.0000 -0.1836 0.0149 0.0093 -0.0370
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0043 0.0404 -0.4469 -0.6580 -0.1224 -0.5763
2 H :py -0.0001 0.0071 -0.1407 1.6069 2.4117 0.4686 2.1841
3 H :py -0.0001 -0.0202 0.0824 -0.9389 -1.6337 -0.1718 -0.3070
4 H :dyz 0.0000 -0.0003 -0.0004 -0.0020 0.0029 0.0001 -0.0152
5 H :dyz -0.0001 -0.0033 -0.0083 0.0069 -0.0153 0.0284 0.1391
6 H :fxxy 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203
7 H :fyyy 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203
8 H :fyzz 0.0000 -0.0016 0.0147 -0.1680 -0.2502 -0.0476 -0.2246
9 Cl :py -1.0015 0.0071 -1.2370 -0.1344 -0.0657 3.2875 -0.2515
10 Cl :py -0.0010 -0.9514 -4.7533 -0.4533 -0.1915 10.5480 -0.8596
11 Cl :py 0.0041 -0.0267 5.3660 0.5653 0.3520 -15.8764 1.0703
12 Cl :py 0.0028 0.0254 -8.4845 -0.8478 -0.6580 26.1882 -1.5383
13 Cl :py 0.0006 -0.0350 3.2638 0.5681 0.5884 -4.8409 0.3784
14 Cl :dyz 0.0029 0.0032 -0.0040 0.1184 -0.1186 -0.0161 -0.7349
15 Cl :dyz -0.0082 -0.0020 -0.0068 0.0026 -0.0725 0.0223 1.2962
16 Cl :dyz 0.0001 0.0077 -0.0391 0.5236 -1.0189 -0.0122 0.9296
17 Cl :fxxy -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068
18 Cl :fyyy -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068
19 Cl :fyzz -0.0006 -0.0005 0.0151 -0.0060 -0.0065 -0.0666 -0.0145
20 Cl :fxxy -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548
21 Cl :fyyy -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548
22 Cl :fyzz -0.0001 -0.0078 1.1477 0.1272 0.1005 -3.6075 0.4753
23 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457
24 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457
25 Cl :g500 0.0008 0.0005 0.0007 0.0031 0.0109 -0.0034 -0.2411
Orbital 8 9 10 11 12
1 H :py 0.0000 0.6860 -2.1397 -0.1146 0.2227
2 H :py -0.0000 -2.6407 8.1481 0.4250 -0.8418
3 H :py 0.0000 1.1626 -1.5917 -0.1665 1.0311
4 H :dyz 0.0000 0.0122 0.0144 0.0088 -0.1413
5 H :dyz 0.0000 -0.0655 -0.1220 -0.0595 1.3763
6 H :fxxy 0.0027 0.2545 -0.8137 -0.0447 0.0846
7 H :fyyy -0.0009 0.2545 -0.8137 -0.0447 0.0846
8 H :fyzz 0.0000 0.2811 -0.8025 -0.0382 0.0765
9 Cl :py -0.0000 0.0433 -0.3021 1.0075 -0.3391
10 Cl :py -0.0000 0.1950 -1.0317 4.6726 -1.0640
11 Cl :py 0.0000 -0.3887 1.5664 -11.4179 0.6344
12 Cl :py 0.0000 0.9742 -2.7346 30.8230 0.6070
13 Cl :py 0.0000 -0.3869 0.6673 -2.7135 0.1293
14 Cl :dyz -0.0000 -0.5688 0.1200 0.0188 0.1135
15 Cl :dyz 0.0000 0.9599 -0.1473 -0.0488 -0.1084
16 Cl :dyz -0.0000 0.9465 -0.1455 -0.0853 0.8469
17 Cl :fxxy -0.0649 -0.0160 0.0019 -0.1836 -0.0253
18 Cl :fyyy 0.0216 -0.0160 0.0019 -0.1836 -0.0253
19 Cl :fyzz -0.0000 0.0382 0.0393 -0.1820 0.0458
20 Cl :fxxy 0.6501 0.0043 0.4555 -4.2093 0.0373
21 Cl :fyyy -0.2167 0.0043 0.4555 -4.2093 0.0373
22 Cl :fyzz -0.0000 -0.6788 0.0699 -4.1558 -0.6684
23 Cl :g500 -0.0018 -0.1808 0.0320 0.0079 0.0244
24 Cl :g500 0.0006 -0.1808 0.0320 0.0079 0.0244
25 Cl :g500 -0.0000 -0.1836 0.0149 0.0093 -0.0370
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0021 -0.0134 0.0364 -0.1372 0.0139 0.0000 -0.0010
2 H :dxy 0.0135 0.0850 -0.2483 1.0692 -0.1917 -0.0000 0.0694
3 H :fxyz -0.0014 -0.0066 -0.0004 -0.0090 0.1428 -0.0000 -0.0135
4 Cl :dxy 0.1366 -0.9048 -0.1899 0.0665 -0.1135 0.0000 -0.3647
5 Cl :dxy 0.1062 1.5760 0.3472 -0.1285 -0.6368 -0.0000 -2.3902
6 Cl :dxy 0.9728 0.9833 0.2600 -0.2328 -0.1306 0.0000 -0.6059
7 Cl :fxyz 0.0004 0.0216 -0.0947 -0.0197 -0.1492 0.0000 0.0846
8 Cl :fxyz -0.0086 -0.1797 0.9571 0.4723 0.0515 -0.0000 -0.0289
9 Cl :g500 -0.0168 -0.2923 -0.0636 0.0183 0.0077 -0.2887 0.4435
10 Cl :g500 -0.0168 -0.2923 -0.0636 0.0183 0.0077 0.2887 0.4435
11 Cl :g500 -0.0143 -0.2936 -0.0695 0.0707 0.7200 0.0000 0.2426
Orbital 8 9 10
1 H :dxy 0.0021 0.0535 -1.2354
2 H :dxy -0.1432 0.0791 0.6540
3 H :fxyz 0.0342 1.0076 0.0738
4 Cl :dxy 0.0177 0.0971 -0.0409
5 Cl :dxy 0.0738 -0.2014 0.1385
6 Cl :dxy 0.0470 -0.0351 -0.0817
7 Cl :fxyz 1.2591 -0.0857 -0.0538
8 Cl :fxyz -0.7255 0.1964 0.1228
9 Cl :g500 -0.0295 0.0452 -0.0020
10 Cl :g500 -0.0295 0.0452 -0.0020
11 Cl :g500 0.0713 -0.1694 -0.0608
Total CPU time used in SIRIUS : 1.83 seconds
Total wall time used in SIRIUS : 0.53 seconds
Date and time (Linux) : Wed Jan 22 18:44:53 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8587
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5793
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0459
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0446
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0446
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster MP2 energy : -460.2995162465933845
Iter. 1: Coupled cluster CC2 energy : -460.2994823252529386
Iter. 2: Coupled cluster CC2 energy : -460.3004149726780838
Iter. 3: Coupled cluster CC2 energy : -460.3005430409166365
Iter. 4: Coupled cluster CC2 energy : -460.3005369146848693
Iter. 5: Coupled cluster CC2 energy : -460.3005357728014246
Iter. 6: Coupled cluster CC2 energy : -460.3005361522166936
Iter. 7: Coupled cluster CC2 energy : -460.3005361000747939
Iter. 8: Coupled cluster CC2 energy : -460.3005360783802189
Iter. 9: Coupled cluster CC2 energy : -460.3005360812045410
CC2 energy converged to within 0.10D-07 is -460.300536081205
Final 2-norm of the CC vector function: 3.67719635D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0712368986
Total MP2 energy: -460.2995162466
Total CC2 energy: -460.3005360812
+--------------------------------------------+
! 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: 21356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3739312749 10.1751875892
2 0.5007731464 13.6267304875
3 0.5331368550 14.5073917977
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.926604806310991
@@ 1 2 -459.799762934849241
@@ 1 3 -459.767399226211126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9161 %
Double Excitation Contribution : 3.0839 %
||T1||/||T2|| : 5.6059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.937966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.054420 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.037750 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | 0.041654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9746 %
Double Excitation Contribution : 3.0254 %
||T1||/||T2|| : 5.6616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.676400 |
| 3 3 | 1 1 | 110 | | -0.676400 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.041795 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.041795 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.046993 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.046993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3566 %
Double Excitation Contribution : 3.6434 %
||T1||/||T2|| : 5.1427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.683736 |
| 1 1 | 3 2 | 46 | | -0.325570 |
| 2 2 | 1 1 | 87 | | -0.358629 |
| 2 2 | 2 1 | 88 | | 0.213198 |
| 3 3 | 1 1 | 110 | | -0.358629 |
| 3 3 | 2 1 | 111 | | 0.213198 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.038505 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.044694 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.044694 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.040105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038175
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2326980755 6.3320367383
2 0.4670779149 12.7098365972
3 0.4867864647 13.2461335205
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.067838005671263
@@ 1 2 -459.833458166346418
@@ 1 3 -459.813749616456676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4739 %
Double Excitation Contribution (+/-): 0.1428 % / 0.3834 %
||T1||/||T2|| : 13.7501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.921490 |
| 1 1 | 2 2 | 45 | | 0.303138 |
| 1 1 | 4 2 | 47 | | 0.203147 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014890 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.016323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1509 %
Double Excitation Contribution (+/-): 0.3265 % / 0.5226 %
||T1||/||T2|| : 10.8060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.658762 |
| 2 2 | 2 1 | 88 | | -0.208643 |
| 3 3 | 1 1 | 110 | | 0.658762 |
| 3 3 | 2 1 | 111 | | -0.208643 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.021116 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.021116 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9964 %
Double Excitation Contribution (+/-): 0.2820 % / 0.7216 %
||T1||/||T2|| : 9.9316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.667527 |
| 2 2 | 2 1 | 88 | | 0.206264 |
| 3 3 | 1 1 | 110 | | 0.667527 |
| 3 3 | 2 1 | 111 | | -0.206264 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.020392 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.020392 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.034955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020036
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2066102564 5.6221510698
2 0.4257057481 11.5840426717
3 0.4669813147 12.7072079729
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.093925824760163
@@ 2 2 -459.874830333112982
@@ 2 3 -459.833554766516102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6095 %
Double Excitation Contribution : 4.3905 %
||T1||/||T2|| : 4.6665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.942308 |
| 1 2 | 2 1 | 48 | | 0.200154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.105820 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.049924 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.045877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7597 %
Double Excitation Contribution : 4.2403 %
||T1||/||T2|| : 4.7522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.915661 |
| 1 2 | 3 1 | 49 | | 0.255044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.051840 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.084050 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.074930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1684 %
Double Excitation Contribution : 3.8316 %
||T1||/||T2|| : 5.0099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.230987 |
| 1 2 | 3 1 | 49 | | 0.942400 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.040270 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.072027 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.055128 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.041236 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.047642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196131
Printed all double excitations greater than 0.039149
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1864848644 5.0745112942
2 0.4092492509 11.1362386037
3 0.4579479090 12.4613964993
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.114051216817984
@@ 2 2 -459.891286830310776
@@ 2 3 -459.842588172226726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8949 %
Double Excitation Contribution (+/-): 0.2221 % / 0.8830 %
||T1||/||T2|| : 9.4598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.947802 |
| 1 2 | 2 1 | 48 | | 0.229714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.043915 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.023060 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7883 %
Double Excitation Contribution (+/-): 0.3608 % / 0.8508 %
||T1||/||T2|| : 9.0294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.894323 |
| 1 2 | 3 1 | 49 | | 0.333190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.024541 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.034932 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.038525 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.024217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7087 %
Double Excitation Contribution (+/-): 0.3902 % / 0.9011 %
||T1||/||T2|| : 8.7430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.297491 |
| 1 2 | 3 1 | 49 | | 0.928411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.022795 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.030738 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.026903 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.027728 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.023968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022727
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2066102564 5.6221510698
2 0.4257057481 11.5840426717
3 0.4669813147 12.7072079729
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.093925824760163
@@ 3 2 -459.874830333112982
@@ 3 3 -459.833554766516102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6095 %
Double Excitation Contribution : 4.3905 %
||T1||/||T2|| : 4.6665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.942308 |
| 1 3 | 2 1 | 59 | | 0.200154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.045877 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.105820 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.049924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7597 %
Double Excitation Contribution : 4.2403 %
||T1||/||T2|| : 4.7522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.915661 |
| 1 3 | 3 1 | 60 | | 0.255044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.051840 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.084050 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.074930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1684 %
Double Excitation Contribution : 3.8316 %
||T1||/||T2|| : 5.0099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.230987 |
| 1 3 | 3 1 | 60 | | 0.942400 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.047642 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.040270 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.041236 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.055128 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.072027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196131
Printed all double excitations greater than 0.039149
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1864848644 5.0745112942
2 0.4092492509 11.1362386037
3 0.4579479090 12.4613964993
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.114051216817984
@@ 3 2 -459.891286830310776
@@ 3 3 -459.842588172226783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8949 %
Double Excitation Contribution (+/-): 0.2221 % / 0.8830 %
||T1||/||T2|| : 9.4598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.947802 |
| 1 3 | 2 1 | 59 | | 0.229714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025113 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.043915 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.023060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7883 %
Double Excitation Contribution (+/-): 0.3608 % / 0.8508 %
||T1||/||T2|| : 9.0294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.894323 |
| 1 3 | 3 1 | 60 | | 0.333190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.024541 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.034932 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.038525 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.024217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7087 %
Double Excitation Contribution (+/-): 0.3902 % / 0.9011 %
||T1||/||T2|| : 8.7430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.297491 |
| 1 3 | 3 1 | 60 | | 0.928411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.023968 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.022795 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.027728 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.026903 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.030738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022727
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5007731289 13.6267300122
2 0.5030881626 13.6897252832
3 0.5493398936 14.9482989055
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.799762952315746
@@ 4 2 -459.797447918634418
@@ 4 3 -459.751196187644894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4813 %
Double Excitation Contribution : 3.5187 %
||T1||/||T2|| : 5.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.674685 |
| 3 2 | 1 1 | 23 | | 0.674666 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.043570 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.041681 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050169 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.043571 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.041684 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6214 %
Double Excitation Contribution : 3.3786 %
||T1||/||T2|| : 5.3477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.667285 |
| 3 2 | 1 1 | 23 | | 0.667292 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.040972 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.041710 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.040972 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.040971 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.041709 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.040971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8315 %
Double Excitation Contribution : 3.1685 %
||T1||/||T2|| : 5.5282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.661270 |
| 3 2 | 2 1 | 24 | | -0.661309 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.035835 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.035832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035601
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4867859123 13.2461184883
2 0.5045373206 13.7291588795
3 0.5278260215 14.3628766671
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.813750168878755
@@ 4 2 -459.795998760589669
@@ 4 3 -459.772710059702263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9963 %
Double Excitation Contribution (+/-): 0.2820 % / 0.7217 %
||T1||/||T2|| : 9.9315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.667529 |
| 2 3 | 2 1 | 47 | | -0.206261 |
| 3 2 | 1 1 | 23 | | 0.667529 |
| 3 2 | 2 1 | 24 | | -0.206262 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.020390 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.020390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8551 %
Double Excitation Contribution (+/-): 0.2993 % / 0.8456 %
||T1||/||T2|| : 9.2921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.677760 |
| 3 2 | 1 1 | 23 | | -0.677760 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024185 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1191 %
Double Excitation Contribution (+/-): 0.2407 % / 0.6402 %
||T1||/||T2|| : 10.6077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.203639 |
| 2 3 | 2 1 | 47 | | 0.656260 |
| 3 2 | 1 1 | 23 | | 0.203643 |
| 3 2 | 2 1 | 24 | | 0.656262 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004275 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004061 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004275 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004904 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.003803 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.003976 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004061 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004904 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.003803 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.003976 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008804 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | (-) 152 | 0.003775 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.005136 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.005583 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.004382 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.005159 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.003936 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005959 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.013003 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.005654 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.006345 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.003936 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005959 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.013003 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.005654 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.006345 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.005582 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.005159 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008804 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | (-) 6202 | -0.003775 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.004382 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.005136 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | (-) 4647 | -0.004179 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004420 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.008749 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.003911 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.007880 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.008749 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.005348 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.003911 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.004139 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.004834 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.004139 |
| 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | 0.003939 |
| 4 1 2 2 | 6 24 1 1 | 52 70 | (+) 6952 | 0.003823 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | -0.004641 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | (-) 5790 | 0.004179 |
| 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | 0.003939 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004420 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | -0.004641 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005817 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.017436 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.016446 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007678 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.008071 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.004203 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010827 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004336 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006429 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.006828 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.011436 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (+) 13213 | -0.004071 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.005450 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.004033 |
| 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | -0.003973 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | -0.003983 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.003934 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.003867 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004561 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.007768 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005678 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007535 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.008164 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004143 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.004519 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.003853 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.005564 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006560 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005123 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006282 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.007175 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | 0.004163 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.014881 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006997 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004096 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.004261 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.003868 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004561 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005678 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004143 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.004519 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.003853 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005817 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005123 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006282 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007175 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | 0.004163 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.007767 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010827 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006430 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.005564 |
| 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | -0.003974 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004336 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | -0.003983 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.004261 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.003934 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006561 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.017436 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.016446 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007677 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.008071 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.004203 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007535 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.008164 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.014881 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006997 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004096 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.006828 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.011436 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (+) 16249 | -0.004072 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.005450 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.004033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.003754
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.3005360812045410
Iter. 1: Coupled cluster CCSD energy : -460.3135819210666568
Iter. 2: Coupled cluster CCSD energy : -460.3193185075513156
Iter. 3: Coupled cluster CCSD energy : -460.3193343374223332
Iter. 4: Coupled cluster CCSD energy : -460.3193446986775257
Iter. 5: Coupled cluster CCSD energy : -460.3193511011151031
Iter. 6: Coupled cluster CCSD energy : -460.3193508248442072
Iter. 7: Coupled cluster CCSD energy : -460.3193513419900000
Iter. 8: Coupled cluster CCSD energy : -460.3193515121324140
Iter. 9: Coupled cluster CCSD energy : -460.3193514144842311
Iter. 10: Coupled cluster CCSD energy : -460.3193513772670826
Iter. 11: Coupled cluster CCSD energy : -460.3193513776731720
CCSD energy converged to within 0.10D-07 is -460.319351377673
Final 2-norm of the CC vector function: 4.20791160D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0712368986
Total RSTAR energy: -460.3005360812
Total CCSD energy: -460.3193513777
+--------------------------------------------+
! 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: 21356
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 0.3714854937 10.1086344964
2 0.4976356140 13.5413538887
3 0.5307915146 14.4435718389
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.947865884012344
@@ 1 2 -459.821715763687564
@@ 1 3 -459.788559863081616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9127 %
Double Excitation Contribution : 5.0873 %
||T1||/||T2|| : 4.3194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.922162 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.093268 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.049298 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | 0.047243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.194846
Printed all double excitations greater than 0.045110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8331 %
Double Excitation Contribution : 4.1669 %
||T1||/||T2|| : 4.7957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.671477 |
| 3 3 | 1 1 | 110 | | -0.671477 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.046203 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.046203 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.051089 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.051089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195789
Printed all double excitations greater than 0.040826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6217 %
Double Excitation Contribution : 5.3783 %
||T1||/||T2|| : 4.1944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.706207 |
| 1 1 | 3 2 | 46 | | -0.337483 |
| 2 2 | 1 1 | 87 | | -0.316626 |
| 2 2 | 2 1 | 88 | | 0.212466 |
| 3 3 | 1 1 | 110 | | -0.316626 |
| 3 3 | 2 1 | 111 | | 0.212466 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.060535 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.054870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.194547
Printed all double excitations greater than 0.046382
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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 0.2314170307 6.2971777341
2 0.4651010014 12.6560420442
3 0.4843945430 13.1810460187
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.087934347011242
@@ 1 2 -459.854250376320408
@@ 1 3 -459.834956834675609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2724 %
Double Excitation Contribution (+/-): 0.1525 % / 0.5751 %
||T1||/||T2|| : 11.6810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.919717 |
| 1 1 | 2 2 | 45 | | 0.305107 |
| 1 1 | 4 2 | 47 | | 0.204442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.020241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.017059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9405 %
Double Excitation Contribution (+/-): 0.3287 % / 0.7308 %
||T1||/||T2|| : 9.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.652723 |
| 2 2 | 2 1 | 88 | | -0.224675 |
| 3 3 | 1 1 | 110 | | 0.652723 |
| 3 3 | 2 1 | 111 | | -0.224675 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.024971 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.024971 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7692 %
Double Excitation Contribution (+/-): 0.2432 % / 0.9876 %
||T1||/||T2|| : 8.9580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.664921 |
| 2 2 | 2 1 | 88 | | 0.211065 |
| 3 3 | 1 1 | 110 | | 0.664921 |
| 3 3 | 2 1 | 111 | | -0.211065 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.024074 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.024074 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.036085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022188
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.2003401338 5.4515323538
2 0.4243599409 11.5474213944
3 0.4666144923 12.6972262272
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.119011243862928
@@ 2 2 -459.894991436801376
@@ 2 3 -459.852736885401100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1629 %
Double Excitation Contribution : 7.8371 %
||T1||/||T2|| : 3.4293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.920674 |
| 1 2 | 2 1 | 48 | | 0.211792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.163781 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.074481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.192003
Printed all double excitations greater than 0.055990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5473 %
Double Excitation Contribution : 5.4527 %
||T1||/||T2|| : 4.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.195365 |
| 1 2 | 2 1 | 48 | | 0.889523 |
| 1 2 | 3 1 | 49 | | 0.303380 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.094666 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.074583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194471
Printed all double excitations greater than 0.046702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3331 %
Double Excitation Contribution : 4.6669 %
||T1||/||T2|| : 4.5197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.270846 |
| 1 2 | 3 1 | 49 | | 0.923256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.074389 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.052266 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.046904 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.045601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043206
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.1828312739 4.9750920406
2 0.4077873714 11.0964588392
3 0.4581516610 12.4669408738
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.136520103739258
@@ 2 2 -459.911564006269600
@@ 2 3 -459.861199716678129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2175 %
Double Excitation Contribution (+/-): 0.1742 % / 1.6082 %
||T1||/||T2|| : 7.4231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.941054 |
| 1 2 | 2 1 | 48 | | 0.240295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.070424 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.036032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5578 %
Double Excitation Contribution (+/-): 0.2977 % / 1.1445 %
||T1||/||T2|| : 8.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.873756 |
| 1 2 | 3 1 | 49 | | 0.373970 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.028804 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.047305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5864 %
Double Excitation Contribution (+/-): 0.3024 % / 1.1111 %
||T1||/||T2|| : 8.3513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.330967 |
| 1 2 | 3 1 | 49 | | 0.910962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.024856 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.032050 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.026237 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.024905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023779
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.2003401338 5.4515323538
2 0.4243599409 11.5474213944
3 0.4666144923 12.6972262271
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.119011243863099
@@ 3 2 -459.894991436801490
@@ 3 3 -459.852736885401157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1629 %
Double Excitation Contribution : 7.8371 %
||T1||/||T2|| : 3.4293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.920674 |
| 1 3 | 2 1 | 59 | | 0.211792 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.163781 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.074481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.192003
Printed all double excitations greater than 0.055990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5473 %
Double Excitation Contribution : 5.4527 %
||T1||/||T2|| : 4.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.195365 |
| 1 3 | 2 1 | 59 | | 0.889523 |
| 1 3 | 3 1 | 60 | | 0.303380 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.094666 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.074583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194471
Printed all double excitations greater than 0.046702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3331 %
Double Excitation Contribution : 4.6669 %
||T1||/||T2|| : 4.5197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.270846 |
| 1 3 | 3 1 | 60 | | 0.923256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.045601 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.046904 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.052266 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.074389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043206
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.1828312739 4.9750920406
2 0.4077873714 11.0964588392
3 0.4581516610 12.4669408738
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.136520103739372
@@ 3 2 -459.911564006269714
@@ 3 3 -459.861199716678243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2175 %
Double Excitation Contribution (+/-): 0.1742 % / 1.6082 %
||T1||/||T2|| : 7.4231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.941054 |
| 1 3 | 2 1 | 59 | | 0.240295 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.070424 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.036032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5578 %
Double Excitation Contribution (+/-): 0.2977 % / 1.1445 %
||T1||/||T2|| : 8.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.873756 |
| 1 3 | 3 1 | 60 | | 0.373970 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.028804 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.047305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5864 %
Double Excitation Contribution (+/-): 0.3024 % / 1.1111 %
||T1||/||T2|| : 8.3513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.330967 |
| 1 3 | 3 1 | 60 | | 0.910962 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.024856 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.024905 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.026237 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.032050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023779
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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 0.4976354159 13.5413484972
2 0.4997228358 13.5981500844
3 0.5444816495 14.8160993611
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.821715961820985
@@ 4 2 -459.819628541839677
@@ 4 3 -459.774869728126589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2618 %
Double Excitation Contribution : 4.7382 %
||T1||/||T2|| : 4.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.669473 |
| 3 2 | 1 1 | 23 | | 0.669473 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.045572 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.046065 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.056302 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.045572 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.046065 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.056302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195204
Printed all double excitations greater than 0.043535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4297 %
Double Excitation Contribution : 4.5703 %
||T1||/||T2|| : 4.5695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.661397 |
| 3 2 | 1 1 | 23 | | 0.661397 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.046655 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.046655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.195376
Printed all double excitations greater than 0.042756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4479 %
Double Excitation Contribution : 4.5521 %
||T1||/||T2|| : 4.5791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.652995 |
| 3 2 | 2 1 | 24 | | -0.652992 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008926 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.008926 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010038 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.010269 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010245 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010039 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.010269 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010245 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.013164 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.010658 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.033379 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.015672 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | -0.015853 |
| 4 2 2 1 | 5 3 1 1 | 51 3 | 251 | 0.009337 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.014028 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.033379 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.015853 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | 290 | -0.009337 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | -0.016687 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.016687 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.033379 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | 4603 | 0.009337 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.015853 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.016687 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.013164 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.014028 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.010658 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.033379 |
| 3 1 1 2 | 3 16 1 1 | 3 62 | 6103 | 0.009337 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.015672 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | -0.015853 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | -0.016687 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.029100 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.009381 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.011200 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.008976 |
| 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.010547 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.029100 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | 0.010547 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.009381 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.011200 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.029100 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.009381 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.011200 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.008976 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.008977 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | 0.010547 |
| 4 1 2 2 | 5 23 1 1 | 51 69 | 6851 | -0.009112 |
| 1 1 3 2 | 1 1 1 1 | 58 47 | 4658 | -0.009112 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.029100 |
| 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.010547 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.009381 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.011200 |
| 1 1 3 2 | 1 16 1 1 | 58 62 | 6158 | -0.009112 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.008977 |
| 1 1 3 2 | 33 23 1 1 | 90 69 | 6890 | 0.009112 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.021210 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011455 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.014998 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.034822 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.016733 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.008628 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.009178 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.021476 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013023 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.026227 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.012108 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.009897 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.009045 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.010232 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.015725 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.021210 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011455 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.010534 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.010595 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.010647 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.016710 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.018380 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.008545 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.011202 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.010534 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.015725 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.010534 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.014998 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.010988 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.021210 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | 0.010506 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | 13043 | 0.008569 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | -0.011455 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.037116 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018119 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.015725 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.015725 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.009991 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.008839 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.010595 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.016710 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.008545 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.011202 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.010534 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.008839 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.014999 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.010648 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.010988 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.021210 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | -0.010507 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | 16079 | -0.008569 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | -0.011455 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.021476 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013023 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.015725 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.009045 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.010232 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.015725 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.009991 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.014999 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.034822 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.016733 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.008628 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.018380 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.037116 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018119 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.015725 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.009178 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.026227 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.012108 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.009897 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.015725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.008534
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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 0.4843954642 13.1810710851
2 0.5009048491 13.6303143017
3 0.5243605428 14.2685761941
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.834955913502995
@@ 4 2 -459.818446528567165
@@ 4 3 -459.794990834894975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7692 %
Double Excitation Contribution (+/-): 0.2431 % / 0.9877 %
||T1||/||T2|| : 8.9581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.664919 |
| 2 3 | 2 1 | 47 | | -0.211066 |
| 3 2 | 1 1 | 23 | | 0.664919 |
| 3 2 | 2 1 | 24 | | -0.211066 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.024079 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.024079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5794 %
Double Excitation Contribution (+/-): 0.2524 % / 1.1682 %
||T1||/||T2|| : 8.3304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.676671 |
| 3 2 | 1 1 | 23 | | -0.676671 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.023897 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.027158 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.023897 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.027158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8359 %
Double Excitation Contribution (+/-): 0.1946 % / 0.9695 %
||T1||/||T2|| : 9.2143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.208040 |
| 2 3 | 2 1 | 47 | | 0.652624 |
| 3 2 | 1 1 | 23 | | 0.208041 |
| 3 2 | 2 1 | 24 | | 0.652626 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004329 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004329 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005341 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.005006 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005124 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005341 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.005006 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005124 |
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.004579 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005388 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.009603 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006628 |
| 4 2 2 1 | 1 1 1 2 | 47 24 | (-) 2347 | 0.004350 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.012218 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.004513 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005073 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.010164 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004530 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005844 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.016721 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008039 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.004946 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.007920 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004530 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005844 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.016721 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.004946 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008039 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.007920 |
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.004579 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005388 |
| 3 1 1 2 | 1 12 2 1 | 24 58 | (-) 5724 | -0.004350 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.012218 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.010164 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.004513 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.009603 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005073 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006628 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004484 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.016354 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.005681 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.004992 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.006264 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005006 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.016354 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.006219 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.004992 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.006264 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.004531 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.004572 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.004531 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.005681 |
| 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | 0.004847 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | -0.005187 |
| 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | 0.004847 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004484 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | -0.005187 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006471 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.014707 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.016823 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.006263 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.008126 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010912 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006597 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004910 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.012316 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.005716 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.004574 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | -0.004406 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004332 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.004465 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.005657 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005750 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008420 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006613 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009059 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005593 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.005205 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008012 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007554 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005696 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006372 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010978 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.005272 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | 0.004436 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.005686 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.017355 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007995 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005610 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.005165 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.004465 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.005657 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008420 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005593 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.005205 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006471 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005696 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006372 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010978 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.005272 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | 0.004436 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.005686 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005750 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010912 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006597 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008012 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | -0.004406 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.005165 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004332 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007554 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.014707 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.016823 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.006263 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.008126 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006613 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.009059 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.017355 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007995 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005610 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004910 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.012316 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.005716 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.004574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.004316
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.3193513776731720
Iter. 1: Coupled cluster CC3 energy : -460.3295733668507523
Iter. 2: Coupled cluster CC3 energy : -460.3300359358256628
Iter. 3: Coupled cluster CC3 energy : -460.3302618189712234
Iter. 4: Coupled cluster CC3 energy : -460.3302800784129545
Iter. 5: Coupled cluster CC3 energy : -460.3302758934664212
Iter. 6: Coupled cluster CC3 energy : -460.3302761311927611
Iter. 7: Coupled cluster CC3 energy : -460.3302763590389191
Iter. 8: Coupled cluster CC3 energy : -460.3302762255678431
Iter. 9: Coupled cluster CC3 energy : -460.3302762061476301
Iter. 10: Coupled cluster CC3 energy : -460.3302761930805218
Iter. 11: Coupled cluster CC3 energy : -460.3302761917267958
CC3 energy converged to within 0.10D-07 is -460.330276191727
Final 2-norm of the CC vector function: 1.10709940D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0712368986
Total RSTAR energy: -460.3193513777
Total CC3 energy: -460.3302761917
+--------------------------------------------+
! 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: 21356
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= 0.530792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3675183492 10.0006830050
2 0.4957125471 13.4890245776
3 0.5279675878 14.3667288808
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.962757842499514
@@ 1 2 -459.834563644597552
@@ 1 3 -459.802308603971881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8774 %
Double Excitation Contribution : 6.1226 %
||T1||/||T2|| : 3.9157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.920114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.109399 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.053411 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.056188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.193781
Printed all double excitations greater than 0.049488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7737 %
Double Excitation Contribution : 5.2263 %
||T1||/||T2|| : 4.2584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.667576 |
| 3 3 | 1 1 | 110 | | -0.667576 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.058092 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.058092 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057523 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9951 %
Double Excitation Contribution : 7.0049 %
||T1||/||T2|| : 3.6436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.710082 |
| 1 1 | 3 2 | 46 | | -0.333995 |
| 2 2 | 1 1 | 87 | | -0.301832 |
| 2 2 | 2 1 | 88 | | 0.209898 |
| 3 3 | 1 1 | 110 | | -0.301832 |
| 3 3 | 2 1 | 111 | | 0.209898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.075696 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.066096 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.057672 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.057672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.192868
Printed all double excitations greater than 0.052933
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= 0.527968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367524 10.000849
2 0.495716 13.489110
3 0.527970 14.366793
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.802306231374530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8774 %
Double Excitation Contribution : 6.1226 %
||T1||/||T2|| : 3.9157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.920114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.109399 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.053412 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.056189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.193781
Printed all double excitations greater than 0.049488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7751 %
Double Excitation Contribution : 5.2249 %
||T1||/||T2|| : 4.2590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.667584 |
| 3 3 | 1 1 | 110 | | -0.667584 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.058079 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.058079 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057509 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.194705
Printed all double excitations greater than 0.045716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9951 %
Double Excitation Contribution : 7.0049 %
||T1||/||T2|| : 3.6436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.710084 |
| 1 1 | 3 2 | 46 | | -0.333995 |
| 2 2 | 1 1 | 87 | | -0.301835 |
| 2 2 | 2 1 | 88 | | 0.209901 |
| 3 3 | 1 1 | 110 | | -0.301835 |
| 3 3 | 2 1 | 111 | | 0.209901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.075698 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.066095 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.057672 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.057672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.192868
Printed all double excitations greater than 0.052934
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= 0.495716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367617 10.003376
2 0.495750 13.490051
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.834525930705809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8931 %
Double Excitation Contribution : 6.1069 %
||T1||/||T2|| : 3.9211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.920146 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.109169 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.053311 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.056113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.193797
Printed all double excitations greater than 0.049424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7942 %
Double Excitation Contribution : 5.2058 %
||T1||/||T2|| : 4.2672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.667667 |
| 3 3 | 1 1 | 110 | | -0.667667 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.057839 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.057839 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057388 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.194725
Printed all double excitations greater than 0.045633
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367962 10.012753
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367961 10.012735
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.962314945690878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9488 %
Double Excitation Contribution : 6.0512 %
||T1||/||T2|| : 3.9403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.920292 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.108335 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.052895 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.055832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.193854
Printed all double excitations greater than 0.049198
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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= 0.484395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2323702896 6.3231172288
2 0.4643140731 12.6346286364
3 0.4830442758 13.1443033805
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.097905902143623
@@ 1 2 -459.865962118658103
@@ 1 3 -459.847231915880911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1535 %
Double Excitation Contribution (+/-): 0.1804 % / 0.6662 %
||T1||/||T2|| : 10.8228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.919801 |
| 1 1 | 2 2 | 45 | | 0.304048 |
| 1 1 | 4 2 | 47 | | 0.203641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019271 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.022326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6624 %
Double Excitation Contribution (+/-): 0.4317 % / 0.9059 %
||T1||/||T2|| : 8.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.652024 |
| 2 2 | 2 1 | 88 | | -0.224372 |
| 3 3 | 1 1 | 110 | | 0.652024 |
| 3 3 | 2 1 | 111 | | -0.224372 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.030543 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.030543 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4344 %
Double Excitation Contribution (+/-): 0.3182 % / 1.2475 %
||T1||/||T2|| : 7.9291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.664744 |
| 2 2 | 2 1 | 88 | | 0.207973 |
| 3 3 | 1 1 | 110 | | 0.664744 |
| 3 3 | 2 1 | 111 | | -0.207973 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.029797 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.029797 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.042442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025025
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= 0.483044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232370 6.323114
2 0.464312 12.634583
3 0.483042 13.144253
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.847233766418753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1535 %
Double Excitation Contribution (+/-): 0.1804 % / 0.6662 %
||T1||/||T2|| : 10.8228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.919801 |
| 1 1 | 2 2 | 45 | | 0.304048 |
| 1 1 | 4 2 | 47 | | 0.203641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019271 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.022326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6624 %
Double Excitation Contribution (+/-): 0.4317 % / 0.9059 %
||T1||/||T2|| : 8.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.652024 |
| 2 2 | 2 1 | 88 | | -0.224372 |
| 3 3 | 1 1 | 110 | | 0.652024 |
| 3 3 | 2 1 | 111 | | -0.224372 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.030543 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.030543 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4344 %
Double Excitation Contribution (+/-): 0.3182 % / 1.2475 %
||T1||/||T2|| : 7.9291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.664744 |
| 2 2 | 2 1 | 88 | | 0.207973 |
| 3 3 | 1 1 | 110 | | 0.664744 |
| 3 3 | 2 1 | 111 | | -0.207973 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.029797 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.029797 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.042442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025025
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= 0.464312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232369 6.323075
2 0.464323 12.634869
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.865953285308990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1535 %
Double Excitation Contribution (+/-): 0.1803 % / 0.6662 %
||T1||/||T2|| : 10.8228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.919800 |
| 1 1 | 2 2 | 45 | | 0.304049 |
| 1 1 | 4 2 | 47 | | 0.203642 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019271 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.022326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6647 %
Double Excitation Contribution (+/-): 0.4307 % / 0.9046 %
||T1||/||T2|| : 8.5959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.652026 |
| 2 2 | 2 1 | 88 | | -0.224395 |
| 3 3 | 1 1 | 110 | | 0.652026 |
| 3 3 | 2 1 | 111 | | -0.224395 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.030503 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.030503 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023111
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232557 6.328191
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232557 6.328191
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.097719436712453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1645 %
Double Excitation Contribution (+/-): 0.1776 % / 0.6579 %
||T1||/||T2|| : 10.8941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.919822 |
| 1 1 | 2 2 | 45 | | 0.304099 |
| 1 1 | 4 2 | 47 | | 0.203653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019039 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.022137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018282
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.466614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1944026084 5.2899640675
2 0.4214343166 11.4678111093
3 0.4640864429 12.6284345048
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.135873583367015
@@ 2 2 -459.908841875089763
@@ 2 3 -459.866189748810484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9779 %
Double Excitation Contribution : 10.0221 %
||T1||/||T2|| : 2.9963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.908194 |
| 1 2 | 2 1 | 48 | | 0.215015 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.196733 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.085873 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.063349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.189713
Printed all double excitations greater than 0.063315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9798 %
Double Excitation Contribution : 7.0202 %
||T1||/||T2|| : 3.6393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.203179 |
| 1 2 | 2 1 | 48 | | 0.883625 |
| 1 2 | 3 1 | 49 | | 0.292007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.055112 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.120137 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.053004 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.087485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192852
Printed all double excitations greater than 0.052991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0143 %
Double Excitation Contribution : 5.9857 %
||T1||/||T2|| : 3.9631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.261737 |
| 1 2 | 3 1 | 49 | | 0.920125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.054280 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.085235 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062918 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.059312 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.057526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193922
Printed all double excitations greater than 0.048932
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= 0.464086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194410 5.290152
2 0.421434 11.467795
3 0.464086 12.628421
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 -459.866190263442149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9779 %
Double Excitation Contribution : 10.0221 %
||T1||/||T2|| : 2.9963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.908197 |
| 1 2 | 2 1 | 48 | | 0.215002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.196733 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.085873 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.063349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.189713
Printed all double excitations greater than 0.063315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9797 %
Double Excitation Contribution : 7.0203 %
||T1||/||T2|| : 3.6393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.203165 |
| 1 2 | 2 1 | 48 | | 0.883634 |
| 1 2 | 3 1 | 49 | | 0.291986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.055113 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.120140 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.053005 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.087485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192852
Printed all double excitations greater than 0.052992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0143 %
Double Excitation Contribution : 5.9857 %
||T1||/||T2|| : 3.9632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.261698 |
| 1 2 | 3 1 | 49 | | 0.920137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.054280 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.085236 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062919 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.059307 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.057526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193922
Printed all double excitations greater than 0.048931
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= 0.421434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194548 5.293929
2 0.421485 11.469184
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.908791426438995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0262 %
Double Excitation Contribution : 9.9738 %
||T1||/||T2|| : 3.0044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.908488 |
| 1 2 | 2 1 | 48 | | 0.214893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.196009 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.085657 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.063214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.189764
Printed all double excitations greater than 0.063163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0174 %
Double Excitation Contribution : 6.9826 %
||T1||/||T2|| : 3.6498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.203024 |
| 1 2 | 2 1 | 48 | | 0.883880 |
| 1 2 | 3 1 | 49 | | 0.291968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.054836 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.119524 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.087138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192891
Printed all double excitations greater than 0.052849
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195231 5.312515
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195230 5.312471
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.135046477235733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2397 %
Double Excitation Contribution : 9.7603 %
||T1||/||T2|| : 3.0407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.909773 |
| 1 2 | 2 1 | 48 | | 0.214403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.192779 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.084700 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.062581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.189989
Printed all double excitations greater than 0.062483
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.458152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1787716420 4.8646238374
2 0.4058088611 11.0426208361
3 0.4559028123 12.4057465875
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.151504549685285
@@ 2 2 -459.924467330592165
@@ 2 3 -459.874373379441067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7160 %
Double Excitation Contribution (+/-): 0.2165 % / 2.0675 %
||T1||/||T2|| : 6.5409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.937630 |
| 1 2 | 2 1 | 48 | | 0.243442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.085432 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.041616 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197703
Printed all double excitations greater than 0.030226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0728 %
Double Excitation Contribution (+/-): 0.4250 % / 1.5022 %
||T1||/||T2|| : 7.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.203248 |
| 1 2 | 2 1 | 48 | | 0.873330 |
| 1 2 | 3 1 | 49 | | 0.367467 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.038540 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.060243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198063
Printed all double excitations greater than 0.027764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0622 %
Double Excitation Contribution (+/-): 0.4285 % / 1.5093 %
||T1||/||T2|| : 7.1136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.328244 |
| 1 2 | 3 1 | 49 | | 0.910310 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.041726 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.037183 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.031492 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.030913 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.030103 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.028389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027841
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= 0.455903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178771 4.864609
2 0.405804 11.042485
3 0.455898 12.405607
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.874378520885841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7160 %
Double Excitation Contribution (+/-): 0.2165 % / 2.0674 %
||T1||/||T2|| : 6.5409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.937632 |
| 1 2 | 2 1 | 48 | | 0.243431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.085432 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.041616 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197703
Printed all double excitations greater than 0.030226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0728 %
Double Excitation Contribution (+/-): 0.4250 % / 1.5022 %
||T1||/||T2|| : 7.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.203238 |
| 1 2 | 2 1 | 48 | | 0.873349 |
| 1 2 | 3 1 | 49 | | 0.367425 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.038542 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.060245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198063
Printed all double excitations greater than 0.027765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0622 %
Double Excitation Contribution (+/-): 0.4285 % / 1.5093 %
||T1||/||T2|| : 7.1137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.328193 |
| 1 2 | 3 1 | 49 | | 0.910333 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.041725 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.037183 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.031493 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.030910 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.030099 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.028389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027841
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= 0.405804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178897 4.868033
2 0.405848 11.043699
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.924427721145264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7291 %
Double Excitation Contribution (+/-): 0.2153 % / 2.0556 %
||T1||/||T2|| : 6.5601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.937750 |
| 1 2 | 2 1 | 48 | | 0.243278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.085056 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.041503 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0868 %
Double Excitation Contribution (+/-): 0.4209 % / 1.4923 %
||T1||/||T2|| : 7.1602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.203019 |
| 1 2 | 2 1 | 48 | | 0.873490 |
| 1 2 | 3 1 | 49 | | 0.367364 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.038229 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.059889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198078
Printed all double excitations greater than 0.027664
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179416 4.882171
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179416 4.882171
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.150859710614554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7806 %
Double Excitation Contribution (+/-): 0.2110 % / 2.0084 %
||T1||/||T2|| : 6.6375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.938165 |
| 1 2 | 2 1 | 48 | | 0.242766 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.083492 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.041015 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197768
Printed all double excitations greater than 0.029795
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.466614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1944026084 5.2899640675
2 0.4214343166 11.4678111093
3 0.4640864429 12.6284345048
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.135873583366902
@@ 3 2 -459.908841875089763
@@ 3 3 -459.866189748810427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9779 %
Double Excitation Contribution : 10.0221 %
||T1||/||T2|| : 2.9963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.908194 |
| 1 3 | 2 1 | 59 | | 0.215015 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.196733 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.085873 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.063349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.189713
Printed all double excitations greater than 0.063315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9798 %
Double Excitation Contribution : 7.0202 %
||T1||/||T2|| : 3.6393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.203179 |
| 1 3 | 2 1 | 59 | | 0.883625 |
| 1 3 | 3 1 | 60 | | 0.292007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.053004 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.055112 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.120137 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.087485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192852
Printed all double excitations greater than 0.052991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0143 %
Double Excitation Contribution : 5.9857 %
||T1||/||T2|| : 3.9631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.261737 |
| 1 3 | 3 1 | 60 | | 0.920125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.057526 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.054280 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.059312 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062918 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.085235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193922
Printed all double excitations greater than 0.048932
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= 0.464086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194410 5.290152
2 0.421434 11.467795
3 0.464086 12.628421
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 -459.866190263442149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9779 %
Double Excitation Contribution : 10.0221 %
||T1||/||T2|| : 2.9963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.908197 |
| 1 3 | 2 1 | 59 | | 0.215002 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.196733 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.085873 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.063349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.189713
Printed all double excitations greater than 0.063315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9797 %
Double Excitation Contribution : 7.0203 %
||T1||/||T2|| : 3.6393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.203165 |
| 1 3 | 2 1 | 59 | | 0.883634 |
| 1 3 | 3 1 | 60 | | 0.291986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.053005 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.055113 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.120140 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.087485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192852
Printed all double excitations greater than 0.052992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0143 %
Double Excitation Contribution : 5.9857 %
||T1||/||T2|| : 3.9632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.261698 |
| 1 3 | 3 1 | 60 | | 0.920137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.057526 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.054280 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.059307 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062919 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.085236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193922
Printed all double excitations greater than 0.048931
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= 0.421434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194548 5.293929
2 0.421485 11.469184
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.908791426438995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0262 %
Double Excitation Contribution : 9.9738 %
||T1||/||T2|| : 3.0044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.908488 |
| 1 3 | 2 1 | 59 | | 0.214893 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.196009 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.085657 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.063214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.189764
Printed all double excitations greater than 0.063163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0174 %
Double Excitation Contribution : 6.9826 %
||T1||/||T2|| : 3.6498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.203024 |
| 1 3 | 2 1 | 59 | | 0.883880 |
| 1 3 | 3 1 | 60 | | 0.291968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.054836 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.119524 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.087138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192891
Printed all double excitations greater than 0.052849
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195231 5.312515
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195230 5.312471
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.135046477235733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2397 %
Double Excitation Contribution : 9.7603 %
||T1||/||T2|| : 3.0407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.909773 |
| 1 3 | 2 1 | 59 | | 0.214403 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.192779 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.084700 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.062581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.189989
Printed all double excitations greater than 0.062483
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.458152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1787716420 4.8646238374
2 0.4058088611 11.0426208361
3 0.4559028123 12.4057465875
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.151504549685285
@@ 3 2 -459.924467330592108
@@ 3 3 -459.874373379441067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7160 %
Double Excitation Contribution (+/-): 0.2165 % / 2.0675 %
||T1||/||T2|| : 6.5409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.937630 |
| 1 3 | 2 1 | 59 | | 0.243442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030983 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.085432 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.041616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197703
Printed all double excitations greater than 0.030226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0728 %
Double Excitation Contribution (+/-): 0.4250 % / 1.5022 %
||T1||/||T2|| : 7.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.203248 |
| 1 3 | 2 1 | 59 | | 0.873330 |
| 1 3 | 3 1 | 60 | | 0.367467 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.038540 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.060243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198063
Printed all double excitations greater than 0.027764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0622 %
Double Excitation Contribution (+/-): 0.4285 % / 1.5093 %
||T1||/||T2|| : 7.1136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.328244 |
| 1 3 | 3 1 | 60 | | 0.910310 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.028389 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.041726 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.030913 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.030103 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.031492 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.037183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027841
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= 0.455903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178771 4.864609
2 0.405804 11.042485
3 0.455898 12.405607
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.874378520885841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7160 %
Double Excitation Contribution (+/-): 0.2165 % / 2.0674 %
||T1||/||T2|| : 6.5409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.937632 |
| 1 3 | 2 1 | 59 | | 0.243431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030983 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.085432 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.041616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197703
Printed all double excitations greater than 0.030226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0728 %
Double Excitation Contribution (+/-): 0.4250 % / 1.5022 %
||T1||/||T2|| : 7.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.203238 |
| 1 3 | 2 1 | 59 | | 0.873349 |
| 1 3 | 3 1 | 60 | | 0.367425 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.038542 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.060245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198063
Printed all double excitations greater than 0.027765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0622 %
Double Excitation Contribution (+/-): 0.4285 % / 1.5093 %
||T1||/||T2|| : 7.1137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.328193 |
| 1 3 | 3 1 | 60 | | 0.910333 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.028389 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.041725 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.030910 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.030099 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.031493 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.037183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027841
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= 0.405804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178897 4.868033
2 0.405848 11.043699
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.924427721145264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7291 %
Double Excitation Contribution (+/-): 0.2153 % / 2.0556 %
||T1||/||T2|| : 6.5601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.937750 |
| 1 3 | 2 1 | 59 | | 0.243278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030825 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.085056 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.041503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0868 %
Double Excitation Contribution (+/-): 0.4209 % / 1.4923 %
||T1||/||T2|| : 7.1602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.203019 |
| 1 3 | 2 1 | 59 | | 0.873490 |
| 1 3 | 3 1 | 60 | | 0.367364 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.038229 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.059889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198078
Printed all double excitations greater than 0.027664
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179416 4.882171
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179416 4.882171
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.150859710614498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7806 %
Double Excitation Contribution (+/-): 0.2110 % / 2.0084 %
||T1||/||T2|| : 6.6375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.938165 |
| 1 3 | 2 1 | 59 | | 0.242766 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030261 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.083492 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.041015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197768
Printed all double excitations greater than 0.029795
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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= 0.544482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4956972631 13.4886086783
2 0.4977807711 13.5453038134
3 0.5428858539 14.7726755531
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.834578928615940
@@ 4 2 -459.832495420675286
@@ 4 3 -459.787390337811189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0392 %
Double Excitation Contribution : 5.9608 %
||T1||/||T2|| : 3.9719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.664983 |
| 3 2 | 1 1 | 23 | | 0.664983 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052918 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.057966 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061773 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052918 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.057966 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.193948
Printed all double excitations greater than 0.048829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2407 %
Double Excitation Contribution : 5.7593 %
||T1||/||T2|| : 4.0452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.656842 |
| 3 2 | 1 1 | 23 | | 0.656842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049784 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.058464 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.049784 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049784 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.058464 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.049784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.194155
Printed all double excitations greater than 0.047997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3905 %
Double Excitation Contribution : 5.6095 %
||T1||/||T2|| : 4.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.648520 |
| 3 2 | 2 1 | 24 | | -0.648517 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010467 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.010598 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010413 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010467 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.010598 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010413 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.014736 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.012003 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035663 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.016383 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | -0.016213 |
| 4 2 2 1 | 5 3 1 1 | 51 3 | 251 | 0.009546 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.013447 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035663 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016213 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | 290 | -0.009546 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | -0.017325 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.017325 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035663 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | 4603 | 0.009546 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016214 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.017325 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.014736 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.013447 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.012003 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035663 |
| 3 1 1 2 | 3 16 1 1 | 3 62 | 6103 | 0.009546 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.016383 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | -0.016214 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | -0.017325 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.037585 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.010963 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013536 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.009798 |
| 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.011249 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.037585 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | 0.011249 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.010963 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013536 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.037585 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.010963 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013536 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.009798 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.009798 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | 0.011249 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.037585 |
| 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.011249 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.010963 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013536 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.009798 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022706 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011843 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.017583 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.045146 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.020993 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.009839 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.009646 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.025994 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009513 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013900 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.029425 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.013490 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.010767 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.010499 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.010952 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016190 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022706 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011843 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.010784 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.012502 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.012615 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.017954 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021422 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.012101 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.010784 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016190 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.010784 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.017583 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.011924 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022706 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | 0.011110 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | -0.011843 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.042586 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009513 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018918 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016190 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016190 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.010500 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.012502 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.017954 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.012101 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.010784 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.017583 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.012615 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.011924 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022706 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | -0.011110 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | -0.011843 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.025994 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009513 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013900 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016190 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.010499 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.010952 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016190 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.010501 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.017583 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.045147 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.020994 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.009839 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.021422 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.042586 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009513 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018918 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016190 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.009646 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.029425 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.013490 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.010767 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.194310
Printed all double excitations greater than 0.009474
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= 0.542886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495698 13.488620
2 0.497781 13.545306
3 0.542886 14.772689
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.787389847138343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0392 %
Double Excitation Contribution : 5.9608 %
||T1||/||T2|| : 3.9719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.664983 |
| 3 2 | 1 1 | 23 | | 0.664983 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052918 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.057966 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061773 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052918 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.057966 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.193948
Printed all double excitations greater than 0.048829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2407 %
Double Excitation Contribution : 5.7593 %
||T1||/||T2|| : 4.0452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.656842 |
| 3 2 | 1 1 | 23 | | 0.656842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049784 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.058464 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.049784 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049784 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.058464 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.049784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.194155
Printed all double excitations greater than 0.047997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3905 %
Double Excitation Contribution : 5.6095 %
||T1||/||T2|| : 4.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.648520 |
| 3 2 | 2 1 | 24 | | -0.648517 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010467 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.010598 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010413 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010467 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.010598 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010413 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.014736 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.012003 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035663 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.016383 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | -0.016213 |
| 4 2 2 1 | 5 3 1 1 | 51 3 | 251 | 0.009546 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.013447 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035663 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016213 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | 290 | -0.009546 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | -0.017325 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.017325 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035663 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | 4603 | 0.009546 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016214 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.017325 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.014736 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.013447 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.012003 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035663 |
| 3 1 1 2 | 3 16 1 1 | 3 62 | 6103 | 0.009546 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.016383 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | -0.016214 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | -0.017325 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.037585 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.010963 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013536 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.009798 |
| 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.011249 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.037585 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | 0.011249 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.010963 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013536 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.037585 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.010963 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013536 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.009798 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.009798 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | 0.011249 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.037585 |
| 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.011249 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.010963 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013536 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.009798 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022706 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011843 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.017583 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.045146 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.020993 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.009839 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.009646 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.025994 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009513 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013900 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.029425 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.013490 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.010767 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.010499 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.010952 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016190 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022706 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011843 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.010784 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.012502 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.012615 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.017954 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021422 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.012101 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.010784 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016190 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.010784 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.017583 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.011924 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022706 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | 0.011110 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | -0.011843 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.042586 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009513 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018918 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016190 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016190 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.010500 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.012502 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.017954 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.012101 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.010784 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.017583 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.012615 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.011924 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022706 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | -0.011110 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | -0.011843 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.025994 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009513 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013900 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016190 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.010499 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.010952 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016190 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.010501 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.017583 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.045147 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.020994 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.009839 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.021422 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.042586 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009513 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018918 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016190 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.009646 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.029425 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.013490 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.010767 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.194310
Printed all double excitations greater than 0.009474
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= 0.497781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495749 13.490016
2 0.497822 13.546427
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.832454162348483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0727 %
Double Excitation Contribution : 5.9273 %
||T1||/||T2|| : 3.9838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.665143 |
| 3 2 | 1 1 | 23 | | 0.665143 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052749 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.057645 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061624 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052749 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.057645 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.193982
Printed all double excitations greater than 0.048692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2687 %
Double Excitation Contribution : 5.7313 %
||T1||/||T2|| : 4.0556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.656947 |
| 3 2 | 1 1 | 23 | | 0.656947 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049602 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.058164 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.049602 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049602 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.058164 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.049602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.194184
Printed all double excitations greater than 0.047880
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495750 13.490032
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.834526615245238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0727 %
Double Excitation Contribution : 5.9273 %
||T1||/||T2|| : 3.9838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.665143 |
| 3 2 | 1 1 | 23 | | 0.665143 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052749 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.057645 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061624 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052749 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.057645 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.193982
Printed all double excitations greater than 0.048692
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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= 0.524361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4830145586 13.1434947327
2 0.4992255843 13.5846191809
3 0.5233326486 14.2406057696
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.847261633141898
@@ 4 2 -459.831050607459872
@@ 4 3 -459.806943543165403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4273 %
Double Excitation Contribution (+/-): 0.3200 % / 1.2527 %
||T1||/||T2|| : 7.9112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.664720 |
| 2 3 | 2 1 | 47 | | -0.207965 |
| 3 2 | 1 1 | 23 | | 0.664720 |
| 3 2 | 2 1 | 24 | | -0.207965 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.029920 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0964 %
Double Excitation Contribution (+/-): 0.3393 % / 1.5643 %
||T1||/||T2|| : 7.1786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.675360 |
| 3 2 | 1 1 | 23 | | -0.675360 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.029941 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030226 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029941 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198087
Printed all double excitations greater than 0.027594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5312 %
Double Excitation Contribution (+/-): 0.2526 % / 1.2163 %
||T1||/||T2|| : 8.1903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.210274 |
| 2 3 | 2 1 | 47 | | 0.651117 |
| 3 2 | 1 1 | 23 | | 0.210274 |
| 3 2 | 2 1 | 24 | | 0.651117 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005516 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.005199 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005222 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005516 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.005199 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005222 |
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.005106 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005763 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.010363 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006804 |
| 4 2 2 1 | 1 1 1 2 | 47 24 | (-) 2347 | 0.005305 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.014979 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005389 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005384 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.011196 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004874 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.006264 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017923 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008257 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.005096 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008208 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004874 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.006264 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017923 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.005096 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008257 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008208 |
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.005106 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005763 |
| 3 1 1 2 | 1 12 2 1 | 24 58 | (-) 5724 | -0.005305 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.014979 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.011196 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005389 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.010363 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005384 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006804 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.021839 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.006240 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.005321 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005868 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.007718 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005216 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.021839 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.005321 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.007417 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005868 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.007718 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.004987 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005054 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.004987 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.006240 |
| 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | 0.004876 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | -0.005417 |
| 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | 0.004876 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | -0.005417 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.007596 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.018368 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.021584 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007603 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.010104 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.013149 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.007024 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.006608 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.013790 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.006380 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.004966 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.005364 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.006590 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006989 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.009129 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007582 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010509 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.006043 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.005347 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008283 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.008890 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.006195 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006826 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011856 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.005603 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.005912 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019969 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008400 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005846 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.005380 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.005364 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.006590 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.009129 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.006043 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.005347 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.007596 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.006195 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006826 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011856 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.005603 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.005912 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006989 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.013149 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.007024 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008283 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.005380 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.008890 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.018368 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.021584 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007603 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.010104 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007582 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010509 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019969 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008400 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005846 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.006608 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.013790 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.006380 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.004966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.004848
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= 0.523333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483013 13.143454
2 0.499224 13.584574
3 0.523332 14.240580
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.806944481686685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4273 %
Double Excitation Contribution (+/-): 0.3200 % / 1.2527 %
||T1||/||T2|| : 7.9112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.664719 |
| 2 3 | 2 1 | 47 | | -0.207968 |
| 3 2 | 1 1 | 23 | | 0.664719 |
| 3 2 | 2 1 | 24 | | -0.207968 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.029920 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0964 %
Double Excitation Contribution (+/-): 0.3393 % / 1.5643 %
||T1||/||T2|| : 7.1786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.675360 |
| 3 2 | 1 1 | 23 | | -0.675360 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.029941 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030226 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029941 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198087
Printed all double excitations greater than 0.027594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5312 %
Double Excitation Contribution (+/-): 0.2526 % / 1.2163 %
||T1||/||T2|| : 8.1903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.210276 |
| 2 3 | 2 1 | 47 | | 0.651117 |
| 3 2 | 1 1 | 23 | | 0.210276 |
| 3 2 | 2 1 | 24 | | 0.651117 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005516 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.005199 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005222 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005516 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.005199 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005222 |
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.005106 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005763 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.010363 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006804 |
| 4 2 2 1 | 1 1 1 2 | 47 24 | (-) 2347 | 0.005305 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.014979 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005389 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005384 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.011196 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004874 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.006264 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017923 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008257 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.005096 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008208 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004874 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.006264 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017923 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.005096 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008257 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008208 |
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.005106 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005763 |
| 3 1 1 2 | 1 12 2 1 | 24 58 | (-) 5724 | -0.005305 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.014979 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.011196 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005389 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.010363 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005384 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006804 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.021839 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.006240 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.005321 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005868 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.007718 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005216 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.021839 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.005321 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.007417 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005868 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.007718 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.004987 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005054 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.004987 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.006240 |
| 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | 0.004876 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | -0.005416 |
| 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | 0.004876 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | -0.005416 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.007596 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.018368 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.021584 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007603 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.010104 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.013149 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.007024 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.006608 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.013790 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.006380 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.004966 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.005364 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.006590 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006989 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.009129 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007582 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010509 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.006043 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.005347 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008283 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.008890 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.006195 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006826 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011856 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.005603 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.005912 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019969 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008400 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005846 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.005380 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.005364 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.006590 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.009129 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.006043 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.005347 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.007596 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.006195 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006826 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011856 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.005603 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.005912 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006989 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.013149 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.007024 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008283 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.005380 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.008890 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.018368 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.021584 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007603 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.010104 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007582 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010509 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019969 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008400 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005846 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.006608 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.013790 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.006380 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.004966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.004848
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= 0.499224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483031 13.143938
2 0.499252 13.585349
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.831023804195638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4311 %
Double Excitation Contribution (+/-): 0.3190 % / 1.2500 %
||T1||/||T2|| : 7.9207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.664730 |
| 2 3 | 2 1 | 47 | | -0.207987 |
| 3 2 | 1 1 | 23 | | 0.664730 |
| 3 2 | 2 1 | 24 | | -0.207987 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.029864 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1018 %
Double Excitation Contribution (+/-): 0.3382 % / 1.5600 %
||T1||/||T2|| : 7.1891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.675376 |
| 3 2 | 1 1 | 23 | | -0.675376 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.029873 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030177 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029873 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198093
Printed all double excitations greater than 0.027555
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483047 13.144387
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.847228824669060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4344 %
Double Excitation Contribution (+/-): 0.3181 % / 1.2475 %
||T1||/||T2|| : 7.9293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.664740 |
| 2 3 | 2 1 | 47 | | -0.207992 |
| 3 2 | 1 1 | 23 | | 0.664740 |
| 3 2 | 2 1 | 24 | | -0.207992 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.029804 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025025
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0712368986
Total MP2 energy: -460.2995162466
Total CC2 energy: -460.3005360812
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3739313 | 10.17519 | 82068.428 | 96.92 |
| ^1A1 | 2 | 0.5007731 | 13.62673 | 109907.001 | 96.97 |
| ^1A1 | 3 | 0.5331369 | 14.50739 | 117010.014 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2326981 | 6.33204 | 51071.324 | 99.47 |
| ^3A1 | 2 | 0.4670779 | 12.70984 | 102511.752 | 99.15 |
| ^3A1 | 3 | 0.4867865 | 13.24613 | 106837.279 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2066103 | 5.62215 | 45345.709 | 95.61 |
| ^1B1 | 2 | 0.4257057 | 11.58404 | 93431.611 | 95.76 |
| ^1B1 | 3 | 0.4669813 | 12.70721 | 102490.551 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1864849 | 5.07451 | 40928.696 | 98.89 |
| ^3B1 | 2 | 0.4092493 | 11.13624 | 89819.828 | 98.79 |
| ^3B1 | 3 | 0.4579479 | 12.46140 | 100507.948 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2066103 | 5.62215 | 45345.709 | 95.61 |
| ^1B2 | 2 | 0.4257057 | 11.58404 | 93431.611 | 95.76 |
| ^1B2 | 3 | 0.4669813 | 12.70721 | 102490.551 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1864849 | 5.07451 | 40928.696 | 98.89 |
| ^3B2 | 2 | 0.4092493 | 11.13624 | 89819.828 | 98.79 |
| ^3B2 | 3 | 0.4579479 | 12.46140 | 100507.948 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5007731 | 13.62673 | 109906.997 | 96.48 |
| ^1A2 | 2 | 0.5030882 | 13.68973 | 110415.088 | 96.62 |
| ^1A2 | 3 | 0.5493399 | 14.94830 | 120566.170 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4867859 | 13.24612 | 106837.158 | 99.00 |
| ^3A2 | 2 | 0.5045373 | 13.72916 | 110733.141 | 98.86 |
| ^3A2 | 3 | 0.5278260 | 14.36288 | 115844.420 | 99.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9266048063
2 ^1A1 -459.7997629348
3 ^1A1 -459.7673992262
1 ^3A1 -460.0678380057
2 ^3A1 -459.8334581663
3 ^3A1 -459.8137496165
1 ^1B1 -460.0939258248
2 ^1B1 -459.8748303331
3 ^1B1 -459.8335547665
1 ^3B1 -460.1140512168
2 ^3B1 -459.8912868303
3 ^3B1 -459.8425881722
1 ^1B2 -460.0939258248
2 ^1B2 -459.8748303331
3 ^1B2 -459.8335547665
1 ^3B2 -460.1140512168
2 ^3B2 -459.8912868303
3 ^3B2 -459.8425881722
1 ^1A2 -459.7997629523
2 ^1A2 -459.7974479186
3 ^1A2 -459.7511961876
1 ^3A2 -459.8137501689
2 ^3A2 -459.7959987606
3 ^3A2 -459.7727100597
Total SCF energy: -460.0712368986
Total RSTAR energy: -460.3005360812
Total CCSD energy: -460.3193513777
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3714855 | 10.10863 | 81531.641 | 94.91 |
| ^1A1 | 2 | 0.4976356 | 13.54135 | 109218.392 | 95.83 |
| ^1A1 | 3 | 0.5307915 | 14.44357 | 116495.271 | 94.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2314170 | 6.29718 | 50790.167 | 99.27 |
| ^3A1 | 2 | 0.4651010 | 12.65604 | 102077.870 | 98.94 |
| ^3A1 | 3 | 0.4843945 | 13.18105 | 106312.313 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2003401 | 5.45153 | 43969.577 | 92.16 |
| ^1B1 | 2 | 0.4243599 | 11.54742 | 93136.241 | 94.55 |
| ^1B1 | 3 | 0.4666145 | 12.69723 | 102410.043 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1828313 | 4.97509 | 40126.826 | 98.22 |
| ^3B1 | 2 | 0.4077874 | 11.09646 | 89498.982 | 98.56 |
| ^3B1 | 3 | 0.4581517 | 12.46694 | 100552.666 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2003401 | 5.45153 | 43969.577 | 92.16 |
| ^1B2 | 2 | 0.4243599 | 11.54742 | 93136.241 | 94.55 |
| ^1B2 | 3 | 0.4666145 | 12.69723 | 102410.043 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1828313 | 4.97509 | 40126.826 | 98.22 |
| ^3B2 | 2 | 0.4077874 | 11.09646 | 89498.982 | 98.56 |
| ^3B2 | 3 | 0.4581517 | 12.46694 | 100552.666 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4976354 | 13.54135 | 109218.348 | 95.26 |
| ^1A2 | 2 | 0.4997228 | 13.59815 | 109676.484 | 95.43 |
| ^1A2 | 3 | 0.5444816 | 14.81610 | 119499.908 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4843955 | 13.18107 | 106312.515 | 98.77 |
| ^3A2 | 2 | 0.5009048 | 13.63031 | 109935.906 | 98.58 |
| ^3A2 | 3 | 0.5243605 | 14.26858 | 115083.836 | 98.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9478658840
2 ^1A1 -459.8217157637
3 ^1A1 -459.7885598631
1 ^3A1 -460.0879343470
2 ^3A1 -459.8542503763
3 ^3A1 -459.8349568347
1 ^1B1 -460.1190112439
2 ^1B1 -459.8949914368
3 ^1B1 -459.8527368854
1 ^3B1 -460.1365201037
2 ^3B1 -459.9115640063
3 ^3B1 -459.8611997167
1 ^1B2 -460.1190112439
2 ^1B2 -459.8949914368
3 ^1B2 -459.8527368854
1 ^3B2 -460.1365201037
2 ^3B2 -459.9115640063
3 ^3B2 -459.8611997167
1 ^1A2 -459.8217159618
2 ^1A2 -459.8196285418
3 ^1A2 -459.7748697281
1 ^3A2 -459.8349559135
2 ^3A2 -459.8184465286
3 ^3A2 -459.7949908349
Total SCF energy: -460.0712368986
Total RSTAR energy: -460.3193513777
Total CC3 energy: -460.3302761917
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3679612 | 10.01273 | 80758.158 | 93.95 |
| ^1A1 | 2 | 0.4957503 | 13.49005 | 108804.605 | 94.79 |
| ^1A1 | 3 | 0.5279700 | 14.36679 | 115876.011 | 93.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2325568 | 6.32819 | 51040.308 | 99.16 |
| ^3A1 | 2 | 0.4643229 | 12.63487 | 101907.098 | 98.66 |
| ^3A1 | 3 | 0.4830424 | 13.14425 | 106015.557 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1952297 | 5.31247 | 42847.969 | 90.24 |
| ^1B1 | 2 | 0.4214848 | 11.46918 | 92505.213 | 93.02 |
| ^1B1 | 3 | 0.4640859 | 12.62842 | 101855.087 | 94.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1794165 | 4.88217 | 39377.366 | 97.78 |
| ^3B1 | 2 | 0.4058485 | 11.04370 | 89073.443 | 98.09 |
| ^3B1 | 3 | 0.4558977 | 12.40561 | 100057.972 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1952297 | 5.31247 | 42847.969 | 90.24 |
| ^1B2 | 2 | 0.4214848 | 11.46918 | 92505.213 | 93.02 |
| ^1B2 | 3 | 0.4640859 | 12.62842 | 101855.087 | 94.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1794165 | 4.88217 | 39377.366 | 97.78 |
| ^3B2 | 2 | 0.4058485 | 11.04370 | 89073.443 | 98.09 |
| ^3B2 | 3 | 0.4558977 | 12.40561 | 100057.972 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4957496 | 13.49003 | 108804.455 | 94.07 |
| ^1A2 | 2 | 0.4978220 | 13.54643 | 109259.305 | 94.27 |
| ^1A2 | 3 | 0.5428863 | 14.77269 | 119149.779 | 94.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4830474 | 13.14439 | 106016.642 | 98.43 |
| ^3A2 | 2 | 0.4992524 | 13.58535 | 109573.233 | 98.10 |
| ^3A2 | 3 | 0.5233317 | 14.24058 | 114858.033 | 98.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9623149457
2 ^1A1 -459.8345259307
3 ^1A1 -459.8023062314
1 ^3A1 -460.0977194367
2 ^3A1 -459.8659532853
3 ^3A1 -459.8472337664
1 ^1B1 -460.1350464772
2 ^1B1 -459.9087914264
3 ^1B1 -459.8661902634
1 ^3B1 -460.1508597106
2 ^3B1 -459.9244277211
3 ^3B1 -459.8743785209
1 ^1B2 -460.1350464772
2 ^1B2 -459.9087914264
3 ^1B2 -459.8661902634
1 ^3B2 -460.1508597106
2 ^3B2 -459.9244277211
3 ^3B2 -459.8743785209
1 ^1A2 -459.8345266152
2 ^1A2 -459.8324541623
3 ^1A2 -459.7873898471
1 ^3A2 -459.8472288247
2 ^3A2 -459.8310238042
3 ^3A2 -459.8069444817
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12794.391 3220.553
Date and time (Linux) : Wed Jan 22 19:38:34 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 33 minutes 20 seconds
Total wall time used in DALTON: 53 minutes 42 seconds
Date and time (Linux) : Wed Jan 22 19:38:34 2020
Host name : nazare095.cluster
Reference in New Issue Copy Permalink