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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 18:34:18 2020
Host name : nazare074.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 1.500
*******************************************************************
*********** 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 0.04201993 Isotope 1
1 : 0.00000000 0.00000000 -1.45798007 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4579800698
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0420199302
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.617206 0.000000 1.000000 0.000000
IC 0.617206 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 818817.20 MHz ( 27.312802 cm-1)
@ Nuclear repulsion energy : 11.333333333333 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.74364126 -1.89014742 -6.30485312
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 1.76 seconds
Total CPU time used in HERMIT: 2.07 seconds
Total wall time used in HERMIT: 0.53 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884945 -10.710979 -8.075972 -2.624037 -0.657279
-0.249995 -0.222224 -0.038557 -0.012161
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 18:34:19 2020
Host name : nazare074.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 0.78 seconds
WALL time used in FORMSUP is 0.20 seconds
@ 1 -459.429213849 2.54D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 2.000354
@ MULPOP H 0.28; Cl -0.28;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.700537387 5.96D-01 -2.71D-01 5 2 2 0
Virial theorem: -V/T = 1.993844
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.716094632 1.35D-01 -1.56D-02 5 2 2 0
Virial theorem: -V/T = 1.995714
@ MULPOP H 0.20; Cl -0.20;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -459.717670353 3.13D-02 -1.58D-03 5 2 2 0
Virial theorem: -V/T = 1.995374
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 5 -459.717784918 4.44D-03 -1.15D-04 5 2 2 0
Virial theorem: -V/T = 1.995395
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 6 -459.717787855 9.49D-04 -2.94D-06 5 2 2 0
Virial theorem: -V/T = 1.995395
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 7 -459.717788001 2.01D-04 -1.46D-07 5 2 2 0
Virial theorem: -V/T = 1.995395
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 8 -459.717788007 2.66D-05 -6.85D-09 5 2 2 0
Virial theorem: -V/T = 1.995395
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 9 -459.717788008 4.08D-06 -9.88D-11 5 2 2 0
Virial theorem: -V/T = 1.995395
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 10 -459.717788008 6.63D-07 -1.25D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.717788007519 6.63D-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 -104.80599116 -10.56538097 -8.04051448 -1.26735501 -0.70892635
0.12194189 0.23400867 0.30410499 0.50892497 0.50930107
0.74023482 0.93001907 0.98361533 1.22668747 1.46170029
1.52268241 1.71077836 1.74440761 2.13244248 2.31614642
2.52749272 2.62602366 3.13505795 3.46885650 3.92793635
2 B1 -8.02384941 -0.49094280 0.29163970 0.46270824 0.88653948
1.10866996 1.35385754 1.54736737 1.80920294 2.28997540
2.37753983 3.56084415 3.81945932 3.90515228 4.28035498
4.44678323 5.16795523 5.49011037 6.61848612 7.04793834
8.12600134 9.03276547
3 B2 -8.02384941 -0.49094280 0.29163970 0.46270824 0.88653948
1.10866996 1.35385754 1.54736737 1.80920294 2.28997540
2.37753983 3.56084415 3.81945932 3.90515228 4.28035498
4.44678323 5.16795523 5.49011037 6.61848612 7.04793834
8.12600134 9.03276547
4 A2 0.50892497 1.46170029 1.52268241 2.62602366 3.92793635
3.99921657 4.22446413 4.54611389 7.86949753 8.61923053
8.87179539
E(LUMO) : 0.12194189 au (symmetry 1)
- E(HOMO) : -0.49094280 au (symmetry 2)
------------------------------------------
gap : 0.61288469 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.260 0.319
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.717788007519
@ Nuclear repulsion: 11.333333333333
@ Electronic energy: -471.051121340853
@ Final gradient norm: 0.000000663006
Date and time (Linux) : Wed Jan 22 18:34:19 2020
Host name : nazare074.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 -0.0001 0.0197 0.0417 -1.0222 -0.8396 -0.0190 -0.1784
2 H :s -0.0007 -0.0041 -0.0032 0.0901 0.0898 0.0566 -0.4909
3 H :s 0.0000 -0.0159 -0.0287 0.4660 0.4420 0.9674 -8.9029
4 H :s 0.0000 -0.0065 -0.0115 0.2989 0.2491 4.4404 -0.8132
5 H :pz 0.0002 0.0019 0.0011 -0.0163 -0.0079 0.0725 -0.0851
6 H :pz -0.0010 -0.0007 0.0108 -0.0215 -0.0119 -0.3224 0.0790
7 H :pz 0.0000 -0.0015 -0.0005 0.0011 0.0569 0.6932 -2.0492
11 H :dxx -0.0001 -0.0002 0.0002 0.0013 0.0062 0.0579 0.0433
12 H :dyy -0.0001 -0.0002 0.0002 0.0013 0.0062 0.0579 0.0433
13 H :dzz -0.0001 -0.0001 0.0022 -0.0043 0.0062 0.1043 0.0057
14 H :fxxz 0.0001 0.0001 -0.0008 -0.0005 0.0007 0.0284 -0.0207
15 H :fyyz 0.0001 0.0001 -0.0008 -0.0005 0.0007 0.0284 -0.0207
16 H :fzzz 0.0001 0.0002 -0.0003 -0.0007 0.0011 0.0365 -0.0204
17 Cl :s -1.0001 0.0003 0.0000 0.0002 0.0002 -0.0020 -0.0023
18 Cl :s -0.0015 1.0084 -0.0065 0.0139 0.0068 -0.0421 -0.0352
19 Cl :s -0.0037 0.0289 0.0090 -0.8632 0.4199 -0.3390 0.0501
20 Cl :s -0.0006 -0.0101 -0.0063 -0.0010 0.0169 1.2609 -0.3839
21 Cl :s 0.0027 0.0206 0.0026 0.0529 -0.1534 -0.2977 6.7613
22 Cl :s 0.0009 -0.0030 -0.0057 0.1103 0.1960 -8.6326 -0.2114
23 Cl :pz 0.0027 0.0007 -0.9833 -0.0200 -0.0159 -0.1235 0.1968
24 Cl :pz 0.0090 0.0253 0.0494 0.3302 0.8563 -0.3388 0.9076
25 Cl :pz -0.0057 -0.0151 -0.0215 -0.0135 0.0144 0.8810 -1.7278
26 Cl :pz -0.0049 -0.0211 -0.0451 -0.1033 -0.0344 -1.2424 0.4772
27 Cl :pz -0.0020 -0.0061 -0.0102 -0.0690 -0.1000 1.7091 -2.8599
28 Cl :dxx 0.0004 -0.0045 -0.0016 0.0169 0.0244 0.0280 0.0468
29 Cl :dyy 0.0004 -0.0045 -0.0016 0.0169 0.0244 0.0280 0.0468
30 Cl :dzz 0.0004 -0.0010 0.0022 -0.0408 -0.0525 -0.0027 -0.0461
31 Cl :dxx -0.0002 0.0011 0.0023 -0.0258 -0.0244 0.1789 -0.1300
32 Cl :dyy -0.0002 0.0011 0.0023 -0.0258 -0.0244 0.1789 -0.1300
33 Cl :dzz 0.0000 -0.0098 -0.0121 0.0663 0.0785 0.2827 0.2135
34 Cl :dxx 0.0000 -0.0018 0.0005 -0.0038 -0.0012 0.8499 0.5376
35 Cl :dyy 0.0000 -0.0018 0.0005 -0.0038 -0.0012 0.8499 0.5376
36 Cl :dzz 0.0000 -0.0007 0.0020 -0.0198 -0.0550 0.6118 1.4795
37 Cl :fxxz 0.0002 0.0009 0.0019 -0.0034 -0.0044 0.0068 -0.0187
38 Cl :fyyz 0.0002 0.0009 0.0019 -0.0034 -0.0044 0.0068 -0.0187
39 Cl :fzzz 0.0002 0.0010 0.0018 0.0015 0.0015 -0.0075 -0.0347
40 Cl :fxxz 0.0001 0.0007 0.0023 0.0018 -0.0004 0.2264 -0.4434
41 Cl :fyyz 0.0001 0.0007 0.0023 0.0018 -0.0004 0.2264 -0.4434
42 Cl :fzzz 0.0000 0.0006 0.0022 0.0060 0.0083 0.2311 -0.5564
43 Cl :g500 0.0000 -0.0007 -0.0003 0.0031 0.0044 0.0081 0.0106
44 Cl :g500 0.0001 -0.0014 -0.0006 0.0062 0.0089 0.0161 0.0212
45 Cl :g500 0.0001 -0.0003 0.0007 -0.0048 -0.0053 0.0067 -0.0126
46 Cl :g500 0.0000 -0.0007 -0.0003 0.0031 0.0044 0.0081 0.0106
47 Cl :g500 0.0001 -0.0003 0.0007 -0.0048 -0.0053 0.0067 -0.0126
48 Cl :g500 0.0000 0.0004 0.0010 -0.0090 -0.0110 0.0040 -0.0102
Orbital 8 9 10 11 12 13 14
1 H :s -0.1736 0.0000 -0.0985 -0.8948 0.8562 -1.4565 0.8424
2 H :s 2.0406 0.0000 0.7025 3.5670 8.7574 -5.7017 6.5902
3 H :s 6.2535 0.0000 9.2960 25.6975 37.3393 -3.8489 43.3044
4 H :s -3.8346 0.0000 5.8876 0.3631 -2.2004 0.9648 4.5209
5 H :pz -0.0984 -0.0000 0.1842 -0.5003 -0.5431 0.7779 -0.2232
6 H :pz 1.1796 0.0000 -0.6181 2.6196 5.0930 -4.0386 2.6120
7 H :pz 2.1676 0.0000 3.2933 3.3031 10.2235 1.1246 13.8287
8 H :dxx 0.0033 -0.0031 0.0003 -0.0120 0.0036 -0.0160 0.0022
9 H :dyy 0.0033 0.0031 0.0003 -0.0120 0.0036 -0.0160 0.0022
10 H :dzz 0.0305 -0.0000 0.0145 -0.0045 0.0842 -0.0323 0.0492
11 H :dxx 0.1429 0.0134 0.1456 0.1212 0.6189 -0.7434 0.6400
12 H :dyy 0.1429 -0.0134 0.1456 0.1212 0.6189 -0.7434 0.6400
13 H :dzz 0.3928 0.0000 0.2157 -0.0983 1.3824 -0.6326 1.2717
14 H :fxxz -0.0369 0.0002 0.0591 -0.1886 -0.2032 0.2576 -0.0854
15 H :fyyz -0.0369 -0.0002 0.0591 -0.1886 -0.2032 0.2576 -0.0854
16 H :fzzz -0.0258 -0.0000 0.0752 -0.2246 -0.1909 0.2861 -0.0614
17 Cl :s 0.0120 -0.0000 -0.0085 -0.0062 0.0199 0.0021 -0.0255
18 Cl :s 0.2136 -0.0000 -0.1417 -0.1176 0.3872 0.0436 -0.5043
19 Cl :s 0.4178 -0.0000 -0.0635 -0.4111 1.4900 0.2169 -1.8758
20 Cl :s -4.6152 0.0000 6.0708 5.3743 -6.9052 -0.2982 16.8002
21 Cl :s -7.2754 -0.0000 -8.7523 -22.0273 -30.0344 6.7987 -54.9379
22 Cl :s 19.8237 -0.0000 -21.6024 -5.6816 19.6565 -0.7642 -24.9155
23 Cl :pz 0.0550 0.0000 -0.2963 0.2321 0.2858 -0.6960 0.0317
24 Cl :pz -0.0295 0.0000 -1.3429 1.0767 1.3795 -2.0999 0.4058
25 Cl :pz 0.4884 -0.0000 2.2466 -1.4992 1.1376 6.3491 2.4371
26 Cl :pz 4.6608 0.0000 -0.4814 16.0546 25.1836 -25.2778 21.1960
27 Cl :pz -1.5525 0.0000 4.0027 1.9294 -0.0550 1.8055 3.6625
28 Cl :dxx -0.0766 -0.0701 0.1525 0.1303 -0.2228 -0.0093 0.2227
29 Cl :dyy -0.0766 0.0701 0.1525 0.1303 -0.2228 -0.0093 0.2227
30 Cl :dzz -0.2172 0.0000 -0.0359 -0.0440 -0.1312 -0.0169 0.3454
31 Cl :dxx -0.5345 -0.0483 0.8218 0.7287 -0.4448 -0.1301 2.7085
32 Cl :dyy -0.5345 0.0483 0.8218 0.7287 -0.4448 -0.1301 2.7085
33 Cl :dzz -1.0281 -0.0000 1.0640 0.0898 -3.0446 0.7471 1.2004
34 Cl :dxx -2.8641 -0.4887 2.6223 0.5185 -4.8267 -0.3641 3.2880
35 Cl :dyy -2.8641 0.4887 2.6223 0.5185 -4.8267 -0.3641 3.2880
36 Cl :dzz -3.8241 -0.0000 0.8597 -3.5816 -9.9308 2.4685 -2.4584
37 Cl :fxxz -0.0229 0.0003 0.0182 -0.0204 -0.0562 0.0702 -0.0065
38 Cl :fyyz -0.0229 -0.0003 0.0182 -0.0204 -0.0562 0.0702 -0.0065
39 Cl :fzzz 0.0357 0.0000 -0.0007 0.0846 0.1506 0.0128 0.0777
40 Cl :fxxz -0.1891 0.0159 0.5519 -0.7956 -0.9067 2.6114 -0.0687
41 Cl :fyyz -0.1891 -0.0159 0.5519 -0.7956 -0.9067 2.6114 -0.0687
42 Cl :fzzz -0.0449 -0.0000 0.6911 -0.1562 -0.1181 2.0099 0.5407
43 Cl :g500 -0.0250 0.0076 0.0403 0.0355 -0.0557 -0.0104 0.0778
44 Cl :g500 -0.0500 -0.0000 0.0805 0.0710 -0.1114 -0.0208 0.1555
45 Cl :g500 -0.0544 0.0037 0.0453 0.0698 -0.0239 -0.0161 0.1963
46 Cl :g500 -0.0250 -0.0076 0.0403 0.0355 -0.0557 -0.0104 0.0778
47 Cl :g500 -0.0544 -0.0037 0.0453 0.0698 -0.0239 -0.0161 0.1963
48 Cl :g500 -0.0433 0.0000 0.0025 -0.0412 -0.0371 0.0377 0.0867
Orbital 15
11 H :dxx 0.0669
12 H :dyy -0.0669
28 Cl :dxx 0.4536
29 Cl :dyy -0.4536
31 Cl :dxx -0.7971
32 Cl :dyy 0.7971
34 Cl :dxx -0.5239
35 Cl :dyy 0.5239
40 Cl :fxxz 0.0236
41 Cl :fyyz -0.0236
43 Cl :g500 0.1475
45 Cl :g500 0.1383
46 Cl :g500 -0.1475
47 Cl :g500 -0.1383
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0005 -0.0142 0.1769 -0.3311 -0.2671 0.5214 -0.8021
2 H :px 0.0005 0.0066 -0.7755 1.0027 0.1675 -2.6600 2.7872
3 H :px 0.0002 -0.0258 -0.0169 -0.9240 -5.3204 -1.6631 -0.5639
4 H :dxz -0.0004 -0.0029 0.0034 -0.0099 -0.0351 -0.0081 -0.0063
5 H :dxz 0.0001 -0.0023 -0.1403 -0.1446 -0.9577 -0.7393 -0.2655
6 H :fxxx 0.0000 -0.0022 0.0621 -0.1224 -0.0994 0.1887 -0.3158
7 H :fxyy 0.0000 -0.0022 0.0621 -0.1224 -0.0994 0.1887 -0.3158
8 H :fxzz -0.0002 -0.0029 0.0622 -0.1337 -0.1845 0.1634 -0.3346
9 Cl :px -0.9877 0.0067 1.0330 0.2034 0.0505 2.7234 0.2892
10 Cl :px 0.0410 -0.9598 4.0293 0.7788 0.3312 8.6448 0.9039
11 Cl :px -0.0240 -0.0155 -4.8155 -0.8357 0.3032 -14.1029 -1.6734
12 Cl :px -0.0254 0.0293 8.7219 1.8509 3.5507 27.7914 3.6635
13 Cl :px -0.0088 -0.0166 -3.1397 -0.2447 0.5209 -4.2901 -0.3916
14 Cl :dxz 0.0042 0.0176 -0.0437 0.1755 -0.0444 -0.0264 -0.7541
15 Cl :dxz -0.0117 -0.0236 -0.0233 -0.2114 -1.1729 -0.5871 0.9469
16 Cl :dxz 0.0003 0.0094 -0.0574 0.5397 -2.8504 -1.0164 0.9827
17 Cl :fxxx 0.0013 0.0004 -0.0248 -0.0056 -0.0120 -0.0899 -0.0265
18 Cl :fxyy 0.0013 0.0004 -0.0248 -0.0056 -0.0120 -0.0899 -0.0265
19 Cl :fxzz 0.0010 -0.0017 0.0012 0.0242 0.1305 0.0187 0.0623
20 Cl :fxxx 0.0008 -0.0025 -1.1307 -0.2036 -0.1369 -3.5794 -0.4926
21 Cl :fxyy 0.0008 -0.0025 -1.1307 -0.2036 -0.1369 -3.5794 -0.4926
22 Cl :fxzz 0.0007 -0.0068 -1.0519 -0.1598 0.4419 -3.1394 -0.4356
23 Cl :g500 0.0012 0.0035 -0.0143 0.0158 0.0677 0.0025 -0.2160
24 Cl :g500 0.0012 0.0035 -0.0143 0.0158 0.0677 0.0025 -0.2160
25 Cl :g500 0.0012 0.0036 -0.0298 0.0030 -0.0221 -0.0722 -0.2434
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.7906 0.6006 -1.8700 -1.3170
2 H :px -0.0000 4.5873 -2.0098 6.4740 8.9527
3 H :px 0.0000 4.9719 0.5836 -2.5346 4.1091
4 H :dxz 0.0000 0.0563 0.0373 -0.0367 0.0968
5 H :dxz 0.0000 1.5861 0.5345 -1.4700 3.7508
6 H :fxxx -0.0021 -0.2675 0.2126 -0.6771 -0.4384
7 H :fxyy 0.0064 -0.2675 0.2126 -0.6771 -0.4384
8 H :fxzz 0.0000 -0.1818 0.3003 -0.8351 -0.2173
9 Cl :px 0.0000 0.6107 0.8488 0.6379 1.5018
10 Cl :px 0.0000 2.1319 4.0660 2.5577 4.8195
11 Cl :px -0.0000 -1.9814 -10.5957 -5.0629 -7.7601
12 Cl :px -0.0000 -5.3642 28.0277 15.3497 0.6857
13 Cl :px -0.0000 -0.8261 -2.5226 -1.1141 -1.6164
14 Cl :dxz -0.0000 -0.0951 -0.1859 0.5897 0.2544
15 Cl :dxz 0.0000 1.7625 0.9777 -2.4909 3.2429
16 Cl :dxz 0.0000 2.9734 0.0066 -0.5481 1.7950
17 Cl :fxxx -0.0213 0.0321 -0.1502 -0.1253 -0.0294
18 Cl :fxyy 0.0640 0.0321 -0.1502 -0.1253 -0.0294
19 Cl :fxzz 0.0000 -0.1808 -0.2850 0.2156 -0.2625
20 Cl :fxxx 0.2170 0.4047 -3.8655 -1.9045 -0.5357
21 Cl :fxyy -0.6510 0.4047 -3.8655 -1.9045 -0.5357
22 Cl :fxzz 0.0000 -1.6498 -3.6561 -2.3056 -2.3545
23 Cl :g500 -0.0022 -0.0790 -0.0978 0.2718 0.0617
24 Cl :g500 0.0065 -0.0790 -0.0978 0.2718 0.0617
25 Cl :g500 -0.0000 0.1024 -0.0726 0.1958 0.2923
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0005 -0.0142 0.1769 -0.3311 -0.2671 0.5214 -0.8021
2 H :py 0.0005 0.0066 -0.7755 1.0027 0.1675 -2.6600 2.7872
3 H :py 0.0002 -0.0258 -0.0169 -0.9240 -5.3204 -1.6631 -0.5639
4 H :dyz -0.0004 -0.0029 0.0034 -0.0099 -0.0351 -0.0081 -0.0063
5 H :dyz 0.0001 -0.0023 -0.1403 -0.1446 -0.9577 -0.7393 -0.2655
6 H :fxxy 0.0000 -0.0022 0.0621 -0.1224 -0.0994 0.1887 -0.3158
7 H :fyyy 0.0000 -0.0022 0.0621 -0.1224 -0.0994 0.1887 -0.3158
8 H :fyzz -0.0002 -0.0029 0.0622 -0.1337 -0.1845 0.1634 -0.3346
9 Cl :py -0.9877 0.0067 1.0330 0.2034 0.0505 2.7234 0.2892
10 Cl :py 0.0410 -0.9598 4.0293 0.7788 0.3312 8.6448 0.9039
11 Cl :py -0.0240 -0.0155 -4.8155 -0.8357 0.3032 -14.1029 -1.6734
12 Cl :py -0.0254 0.0293 8.7219 1.8509 3.5507 27.7914 3.6635
13 Cl :py -0.0088 -0.0166 -3.1397 -0.2447 0.5209 -4.2901 -0.3916
14 Cl :dyz 0.0042 0.0176 -0.0437 0.1755 -0.0444 -0.0264 -0.7541
15 Cl :dyz -0.0117 -0.0236 -0.0233 -0.2114 -1.1729 -0.5871 0.9469
16 Cl :dyz 0.0003 0.0094 -0.0574 0.5397 -2.8504 -1.0164 0.9827
17 Cl :fxxy 0.0013 0.0004 -0.0248 -0.0056 -0.0120 -0.0899 -0.0265
18 Cl :fyyy 0.0013 0.0004 -0.0248 -0.0056 -0.0120 -0.0899 -0.0265
19 Cl :fyzz 0.0010 -0.0017 0.0012 0.0242 0.1305 0.0187 0.0623
20 Cl :fxxy 0.0008 -0.0025 -1.1307 -0.2036 -0.1369 -3.5794 -0.4926
21 Cl :fyyy 0.0008 -0.0025 -1.1307 -0.2036 -0.1369 -3.5794 -0.4926
22 Cl :fyzz 0.0007 -0.0068 -1.0519 -0.1598 0.4419 -3.1394 -0.4356
23 Cl :g500 0.0012 0.0035 -0.0143 0.0158 0.0677 0.0025 -0.2160
24 Cl :g500 0.0012 0.0035 -0.0143 0.0158 0.0677 0.0025 -0.2160
25 Cl :g500 0.0012 0.0036 -0.0298 0.0030 -0.0221 -0.0722 -0.2434
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.7906 0.6006 -1.8700 -1.3170
2 H :py -0.0000 4.5873 -2.0098 6.4740 8.9527
3 H :py 0.0000 4.9719 0.5836 -2.5346 4.1091
4 H :dyz 0.0000 0.0563 0.0373 -0.0367 0.0968
5 H :dyz -0.0000 1.5861 0.5345 -1.4700 3.7508
6 H :fxxy 0.0064 -0.2675 0.2126 -0.6771 -0.4384
7 H :fyyy -0.0021 -0.2675 0.2126 -0.6771 -0.4384
8 H :fyzz 0.0000 -0.1818 0.3003 -0.8351 -0.2173
9 Cl :py 0.0000 0.6107 0.8488 0.6379 1.5018
10 Cl :py 0.0000 2.1319 4.0660 2.5577 4.8195
11 Cl :py -0.0000 -1.9814 -10.5957 -5.0629 -7.7601
12 Cl :py -0.0000 -5.3642 28.0277 15.3497 0.6857
13 Cl :py -0.0000 -0.8261 -2.5226 -1.1141 -1.6164
14 Cl :dyz -0.0000 -0.0951 -0.1859 0.5897 0.2544
15 Cl :dyz 0.0000 1.7625 0.9777 -2.4909 3.2429
16 Cl :dyz 0.0000 2.9734 0.0066 -0.5481 1.7950
17 Cl :fxxy 0.0640 0.0321 -0.1502 -0.1253 -0.0294
18 Cl :fyyy -0.0213 0.0321 -0.1502 -0.1253 -0.0294
19 Cl :fyzz 0.0000 -0.1808 -0.2850 0.2156 -0.2625
20 Cl :fxxy -0.6510 0.4047 -3.8655 -1.9045 -0.5357
21 Cl :fyyy 0.2170 0.4047 -3.8655 -1.9045 -0.5357
22 Cl :fyzz 0.0000 -1.6498 -3.6561 -2.3056 -2.3545
23 Cl :g500 0.0065 -0.0790 -0.0978 0.2718 0.0617
24 Cl :g500 -0.0022 -0.0790 -0.0978 0.2718 0.0617
25 Cl :g500 -0.0000 0.1024 -0.0726 0.1958 0.2923
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0061 0.0117 -0.0005 -0.1359 0.0000 -0.0092 -0.0741
2 H :dxy -0.0269 -0.1338 0.1348 2.0650 0.0000 0.0376 -0.4143
3 H :fxyz -0.0003 -0.0099 0.0219 0.1515 0.0000 -0.0013 -0.1189
4 Cl :dxy 0.1403 -0.9071 0.0229 -0.2311 0.0000 -0.3702 -0.0054
5 Cl :dxy 0.0966 1.5941 -0.0591 0.0159 -0.0000 -2.4546 0.0967
6 Cl :dxy 0.9775 1.0477 -0.0318 -0.3418 0.0000 -0.6109 0.0266
7 Cl :fxyz -0.0006 -0.0019 -0.0852 0.0885 0.0000 0.0429 1.0583
8 Cl :fxyz -0.0319 -0.0471 1.1315 1.1387 -0.0000 -0.0030 -0.8522
9 Cl :g500 -0.0153 -0.2951 0.0089 -0.0614 -0.2887 0.4435 -0.0395
10 Cl :g500 -0.0153 -0.2951 0.0089 -0.0614 0.2887 0.4435 -0.0395
11 Cl :g500 -0.0073 -0.2767 -0.0314 -0.2253 0.0000 0.2972 0.3721
Orbital 8 9 10
1 H :dxy -0.0228 -0.5882 0.7346
2 H :dxy -1.6379 1.9010 0.3593
3 H :fxyz -0.2611 1.4842 0.6357
4 Cl :dxy -0.0536 0.1909 -5.7266
5 Cl :dxy 0.0403 -2.2726 19.2502
6 Cl :dxy 0.1386 -0.1430 -0.2219
7 Cl :fxyz -0.7150 0.8321 0.6427
8 Cl :fxyz -0.5973 0.6408 0.0880
9 Cl :g500 -0.0517 0.1957 -1.9574
10 Cl :g500 -0.0517 0.1957 -1.9574
11 Cl :g500 1.0351 -0.2989 -2.3352
Total CPU time used in SIRIUS : 1.33 seconds
Total wall time used in SIRIUS : 0.34 seconds
Date and time (Linux) : Wed Jan 22 18:34:19 2020
Host name : nazare074.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 -104.8060
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5654
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0405
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0238
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0238
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 : -459.9414683792492156
Iter. 1: Coupled cluster CC2 energy : -459.9414456494353658
Iter. 2: Coupled cluster CC2 energy : -459.9419411630170202
Iter. 3: Coupled cluster CC2 energy : -459.9420023331397829
Iter. 4: Coupled cluster CC2 energy : -459.9419970404821356
Iter. 5: Coupled cluster CC2 energy : -459.9419968415332960
Iter. 6: Coupled cluster CC2 energy : -459.9419970426920941
Iter. 7: Coupled cluster CC2 energy : -459.9419970295298299
Iter. 8: Coupled cluster CC2 energy : -459.9419970278036089
CC2 energy converged to within 0.10D-07 is -459.941997027804
Final 2-norm of the CC vector function: 5.09424006D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7177880075
Total MP2 energy: -459.9414683792
Total CC2 energy: -459.9419970278
+--------------------------------------------+
! 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. 87
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5244519748 14.2710641866
2 0.5659976974 15.4015808065
3 0.5720512862 15.5663073370
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.417545052980529
@@ 1 2 -459.375999330382797
@@ 1 3 -459.369945741588367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6849 %
Double Excitation Contribution : 2.3151 %
||T1||/||T2|| : 6.4957
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 | | -0.694574 |
| 3 3 | 1 1 | 110 | | 0.694574 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047720 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7960 %
Double Excitation Contribution : 3.2040 %
||T1||/||T2|| : 5.4964
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 | | 0.687656 |
| 2 2 | 1 1 | 87 | | 0.472919 |
| 3 3 | 1 1 | 110 | | 0.472919 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.036266 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.045168 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.045168 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.053615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0036 %
Double Excitation Contribution : 3.9964 %
||T1||/||T2|| : 4.9013
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 | | 0.686077 |
| 1 1 | 2 2 | 45 | | -0.214423 |
| 2 2 | 1 1 | 87 | | -0.458283 |
| 3 3 | 1 1 | 110 | | -0.458283 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.042612 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.042612 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.052288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195963
Printed all double excitations greater than 0.039982
--------------------------
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. 87
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4910176772 13.3612706670
2 0.5123851881 13.9427102168
3 0.5186054746 14.1119728215
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.450979350645696
@@ 1 2 -459.429611839705558
@@ 1 3 -459.423391553247541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4312 %
Double Excitation Contribution (+/-): 0.2307 % / 0.3381 %
||T1||/||T2|| : 13.2211
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 | | 0.669403 |
| 3 3 | 1 1 | 110 | | 0.669403 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.028743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2517 %
Double Excitation Contribution (+/-): 0.1837 % / 0.5646 %
||T1||/||T2|| : 11.5166
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 | | 0.695271 |
| 3 3 | 1 1 | 110 | | -0.695271 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.036145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4784 %
Double Excitation Contribution (+/-): 0.1571 % / 0.3644 %
||T1||/||T2|| : 13.8106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.667636 |
| 3 3 | 2 1 | 111 | | -0.667636 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.003078 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004458 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.003686 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.003117 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004781 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.006600 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.003536 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | 0.002994 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.005332 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | -0.003177 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | (-) 4140 | 0.003145 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.004798 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004165 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.004387 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | 0.003457 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.004360 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | -0.003121 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.003543 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | -0.004770 |
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.003689 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.003305 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.003223 |
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | -0.003381 |
| 2 1 2 1 | 2 11 1 2 | 88 54 | (+) 3882 | -0.003073 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.003231 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.003078 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004458 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.003686 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.003117 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004781 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.006600 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.003536 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | 0.002994 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.005332 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | -0.003177 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | (-) 6486 | 0.003145 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.004798 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004165 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.004387 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | 0.003457 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.004360 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | 0.003121 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.003543 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | -0.004770 |
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.003689 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.003305 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.003223 |
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | -0.003381 |
| 3 1 3 1 | 2 11 1 2 | 111 54 | (+) 6159 | 0.003073 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.003231 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.009978 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | (-) 4182 | -0.003312 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.005010 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.007104 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.004823 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.007254 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004710 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (-) 6528 | -0.003003 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.004823 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.007254 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007128 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003235 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004022 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004676 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007128 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003235 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004022 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003590 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004710 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (-) 6086 | 0.003003 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003590 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004676 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.009978 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | (-) 6551 | -0.003312 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.005010 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.003768 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004343 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.004364 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.003414 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004610 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.011018 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.003100 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005285 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.007403 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003258 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.003915 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.007039 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | 0.003446 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004781 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.011018 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.005285 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (+) 12808 | -0.003121 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.007403 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.003915 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (+) 12989 | 0.003073 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.007039 |
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003736 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.010332 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | -0.003411 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010332 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003411 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.003736 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.003768 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004343 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.004364 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004781 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.011018 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.005285 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (+) 14934 | -0.003121 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.007403 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.003915 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (+) 15029 | 0.003073 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.007039 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.003414 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004610 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.011018 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.003100 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005285 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.007403 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003258 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.003915 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.007039 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | 0.003446 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.003736 |
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.002889
*******************************************************************************
--------------------------
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 0.3786495783 10.3035791557
2 0.4525192741 12.3136758291
3 0.5040498885 13.7158951763
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.563347449518062
@@ 2 2 -459.489477753735400
@@ 2 3 -459.437947139329310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9600 %
Double Excitation Contribution : 3.0400 %
||T1||/||T2|| : 5.6476
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 | | 0.967020 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.076874 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.058211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.034871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4328 %
Double Excitation Contribution : 2.5672 %
||T1||/||T2|| : 6.1606
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 | | 0.803612 |
| 1 2 | 3 1 | 49 | | 0.495934 |
| 1 2 | 5 1 | 51 | | 0.215054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.038257 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.040072 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.048637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1209 %
Double Excitation Contribution : 2.8791 %
||T1||/||T2|| : 5.8080
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 | | -0.544905 |
| 1 2 | 3 1 | 49 | | 0.786412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.037830 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.052599 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.034614 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.035045 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.045490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197100
Printed all double excitations greater than 0.033936
*******************************************************************************
--------------------------
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 0.3691100414 10.0439951512
2 0.4167791959 11.3411388304
3 0.4917844790 13.3821364060
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.572886986442995
@@ 2 2 -459.525217831900534
@@ 2 3 -459.450212548823117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0979 %
Double Excitation Contribution (+/-): 0.2474 % / 0.6546 %
||T1||/||T2|| : 10.4812
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 | | 0.963731 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.030698 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.022117 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.028507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3906 %
Double Excitation Contribution (+/-): 0.1469 % / 0.4625 %
||T1||/||T2|| : 12.7713
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 | | 0.669261 |
| 1 2 | 3 1 | 49 | | 0.632770 |
| 1 2 | 5 1 | 51 | | 0.306976 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.017629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1393 %
Double Excitation Contribution (+/-): 0.2250 % / 0.6357 %
||T1||/||T2|| : 10.7325
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 | | 0.707409 |
| 1 2 | 3 1 | 49 | | -0.660109 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.019857 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.022447 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.025944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018555
*******************************************************************************
--------------------------
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 0.3786495783 10.3035791557
2 0.4525192741 12.3136758291
3 0.5040498885 13.7158951763
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.563347449518062
@@ 3 2 -459.489477753735457
@@ 3 3 -459.437947139329310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9600 %
Double Excitation Contribution : 3.0400 %
||T1||/||T2|| : 5.6476
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 | | 0.967020 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.058211 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.076874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.034871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4328 %
Double Excitation Contribution : 2.5672 %
||T1||/||T2|| : 6.1606
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 | | 0.803612 |
| 1 3 | 3 1 | 60 | | 0.495934 |
| 1 3 | 5 1 | 62 | | 0.215054 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.040072 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.038257 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.048637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1209 %
Double Excitation Contribution : 2.8791 %
||T1||/||T2|| : 5.8080
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 | | -0.544905 |
| 1 3 | 3 1 | 60 | | 0.786412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.035045 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.037830 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.045490 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.034614 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.052599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197100
Printed all double excitations greater than 0.033936
*******************************************************************************
--------------------------
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 0.3691100414 10.0439951512
2 0.4167791959 11.3411388304
3 0.4917844790 13.3821364060
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.572886986442938
@@ 3 2 -459.525217831900534
@@ 3 3 -459.450212548823060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0979 %
Double Excitation Contribution (+/-): 0.2474 % / 0.6546 %
||T1||/||T2|| : 10.4812
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 | | 0.963731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.028507 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.030698 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.022117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3906 %
Double Excitation Contribution (+/-): 0.1469 % / 0.4625 %
||T1||/||T2|| : 12.7713
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 | | 0.669261 |
| 1 3 | 3 1 | 60 | | 0.632770 |
| 1 3 | 5 1 | 62 | | 0.306976 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.017629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1393 %
Double Excitation Contribution (+/-): 0.2250 % / 0.6357 %
||T1||/||T2|| : 10.7325
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 | | 0.707409 |
| 1 3 | 3 1 | 60 | | -0.660109 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.022447 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.025944 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.019857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018555
*******************************************************************************
--------------------------
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. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5244521604 14.2710692373
2 0.5280937307 14.3701614051
3 0.5787626774 15.7489335798
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.417544867368747
@@ 4 2 -459.413903297098216
@@ 4 3 -459.363234350451762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1825 %
Double Excitation Contribution : 2.8175 %
||T1||/||T2|| : 5.8730
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 | | 0.692788 |
| 3 2 | 1 1 | 23 | | 0.692784 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044812 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050375 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044812 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3246 %
Double Excitation Contribution : 2.6754 %
||T1||/||T2|| : 6.0314
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 | | -0.692064 |
| 3 2 | 1 1 | 23 | | 0.692070 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.042133 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.042133 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.042133 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.042133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.032713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6836 %
Double Excitation Contribution : 2.3164 %
||T1||/||T2|| : 6.4939
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 | | -0.692523 |
| 3 2 | 2 1 | 24 | | 0.692542 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007275 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.007275 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009564 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.008970 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009564 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.008970 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.006215 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.008607 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.024005 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.012005 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.011454 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.008605 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.010552 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | -0.017916 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.006959 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.007941 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.014854 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.024004 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.011454 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.017917 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.007941 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.014853 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.024005 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.017914 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.011454 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.007941 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.014854 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.006214 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.008605 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.008607 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.010551 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.024004 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | -0.017914 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.012005 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.006958 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.011454 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.007941 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.014853 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.008224 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.012658 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.008222 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.008223 |
| 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | -0.012658 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.007844 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | -0.012657 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.007844 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.007709 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.007708 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007844 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007844 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.008221 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.007708 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.012657 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.007709 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.012450 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.007366 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.009527 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.007923 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.013189 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.009247 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.008983 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | -0.010318 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.016698 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008144 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011211 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.008783 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.012982 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008286 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | -0.007541 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.012449 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.007366 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.010754 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.008248 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.010755 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.008768 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.008248 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.012982 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.007394 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.010756 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.008248 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.012450 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.011763 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.007197 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.007366 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.021792 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.011327 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.011090 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.012982 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.011051 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.009879 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.007814 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.012982 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011832 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.008768 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.008248 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011832 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.012450 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.011763 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.007197 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.007366 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.013189 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.009247 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.012982 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.016697 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011211 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.008783 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.012982 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.007394 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.009526 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.010754 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.021792 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.011326 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.011090 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.012982 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.007923 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.008982 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | 0.010318 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.011050 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008144 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.009879 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.007814 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.012982 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008285 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | 0.007541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197670
Printed all double excitations greater than 0.006088
*******************************************************************************
--------------------------
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. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5123855228 13.9427193238
2 0.5292839339 14.4025484826
3 0.5510402030 14.9945666781
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.429611505029243
@@ 4 2 -459.412713093862578
@@ 4 3 -459.390956824833722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2517 %
Double Excitation Contribution (+/-): 0.1838 % / 0.5645 %
||T1||/||T2|| : 11.5168
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 | | 0.695270 |
| 3 2 | 1 1 | 23 | | 0.695269 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.019447 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.019447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1401 %
Double Excitation Contribution (+/-): 0.1930 % / 0.6669 %
||T1||/||T2|| : 10.7376
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 | | -0.699235 |
| 3 2 | 1 1 | 23 | | 0.699236 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024141 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4610 %
Double Excitation Contribution (+/-): 0.1210 % / 0.4180 %
||T1||/||T2|| : 13.5842
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 | | 0.692268 |
| 3 2 | 2 1 | 24 | | 0.692279 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003654 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003654 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004699 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.004382 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004699 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.004382 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003230 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004238 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.006474 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.003008 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004094 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005121 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.003537 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.003201 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004399 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.011175 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.005512 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003499 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004103 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.007633 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.003781 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.006639 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004399 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.011175 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004103 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.007633 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.005512 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.003781 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.006639 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003230 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004238 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.006474 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.005121 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.003008 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.003537 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004094 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.003201 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003498 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | -0.003230 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005089 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004896 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.004374 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.003286 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.004475 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.004374 |
| 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | -0.006123 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | -0.003852 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | 0.006336 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | -0.006123 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004851 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | 0.003851 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.003978 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (+) 6950 | 0.003263 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.003881 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003659 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003659 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.003881 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004896 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | 0.003230 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005089 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.004542 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005528 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.006293 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004167 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.003807 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004481 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003534 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004275 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (+) 13216 | -0.003225 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | 0.004963 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006543 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003362 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.003916 |
| 4 1 1 1 | 4 9 2 2 | 15 52 | (+) 13483 | 0.003110 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005541 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004345 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | -0.003170 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004049 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.003682 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005694 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003550 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.003184 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005261 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.004306 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003381 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | -0.003094 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004056 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.006396 |
| 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | 0.003286 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | 0.003397 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005473 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.006129 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.005748 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.003516 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003646 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.010878 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004053 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005136 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.004387 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005060 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | 0.003947 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | (-) 13522 | -0.003141 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004553 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.004306 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003381 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | 0.003093 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004056 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | -0.003286 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004553 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005473 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.006129 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.005748 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.003516 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003646 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005693 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.006292 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004481 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.006395 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004167 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006543 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.003807 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003550 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005541 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004345 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | 0.003397 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.004541 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005528 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.003184 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.005261 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.010876 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004053 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005137 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.004386 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003534 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004275 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (+) 16252 | -0.003226 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | 0.004964 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005061 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003362 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.003916 |
| 2 2 3 2 | 14 10 1 1 | 59 96 | (+) 16519 | 0.003110 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | 0.003947 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | (-) 16581 | -0.003141 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | -0.003170 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004048 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.003682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.002937
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 : -459.9419970278036089
Iter. 1: Coupled cluster CCSD energy : -459.9556848583503097
Iter. 2: Coupled cluster CCSD energy : -459.9596973039581371
Iter. 3: Coupled cluster CCSD energy : -459.9597020032156820
Iter. 4: Coupled cluster CCSD energy : -459.9596860184075808
Iter. 5: Coupled cluster CCSD energy : -459.9596852777117419
Iter. 6: Coupled cluster CCSD energy : -459.9596851980913925
Iter. 7: Coupled cluster CCSD energy : -459.9596856435596237
Iter. 8: Coupled cluster CCSD energy : -459.9596856350143526
CCSD energy converged to within 0.10D-07 is -459.959685635014
Final 2-norm of the CC vector function: 1.60240968D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7177880075
Total RSTAR energy: -459.9419970278
Total CCSD energy: -459.9596856350
+--------------------------------------------+
! 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 0.5213323212 14.1861740944
2 0.5618176469 15.2878358464
3 0.5679474822 15.4546371492
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.438353313773064
@@ 1 2 -459.397867988088592
@@ 1 3 -459.391738152815151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7686 %
Double Excitation Contribution : 3.2314 %
||T1||/||T2|| : 5.4723
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 | | -0.691074 |
| 3 3 | 1 1 | 110 | | 0.691074 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.054207 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.054207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196742
Printed all double excitations greater than 0.035952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8141 %
Double Excitation Contribution : 5.1859 %
||T1||/||T2|| : 4.2759
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 | | 0.882714 |
| 2 2 | 1 1 | 87 | | 0.251963 |
| 3 3 | 1 1 | 110 | | 0.251963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.052316 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.057045 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.048893 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.057045 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.048893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.194745
Printed all double excitations greater than 0.045545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2481 %
Double Excitation Contribution : 4.7519 %
||T1||/||T2|| : 4.4771
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 | | 0.362969 |
| 1 1 | 2 2 | 45 | | -0.278892 |
| 2 2 | 1 1 | 87 | | -0.600279 |
| 3 3 | 1 1 | 110 | | -0.600279 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047303 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.068112 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195190
Printed all double excitations greater than 0.043598
--------------------------
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 0.4898413569 13.3292613639
2 0.5103287730 13.8867523147
3 0.5156423988 14.0313434275
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.469844278136407
@@ 1 2 -459.449356862044453
@@ 1 3 -459.444043236257755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2792 %
Double Excitation Contribution (+/-): 0.2729 % / 0.4480 %
||T1||/||T2|| : 11.7358
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 | | 0.666420 |
| 3 3 | 1 1 | 110 | | 0.666420 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.032093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0487 %
Double Excitation Contribution (+/-): 0.1716 % / 0.7796 %
||T1||/||T2|| : 10.2041
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 | | 0.693787 |
| 3 3 | 1 1 | 110 | | -0.693787 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.040337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2749 %
Double Excitation Contribution (+/-): 0.1735 % / 0.5516 %
||T1||/||T2|| : 11.7009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.664490 |
| 3 3 | 2 1 | 111 | | -0.664490 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.004128 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004060 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.004982 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004004 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004589 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.008310 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004411 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.006489 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.004532 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | 0.004195 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004402 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.005275 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | 0.003711 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.005443 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.004024 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | -0.005778 |
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.004404 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.004277 |
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | -0.003623 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.003534 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.004128 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004060 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.004982 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004004 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004589 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.008310 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004411 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.006489 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.004532 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | 0.004195 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004402 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.005275 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | 0.003711 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.005443 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.004024 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | -0.005778 |
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.004404 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.004277 |
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | -0.003623 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.003534 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.013121 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006046 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.008244 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.005987 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.008336 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004603 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.005987 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.008336 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007639 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004271 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005071 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007639 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004271 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003740 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004603 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003740 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005071 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.013121 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006046 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.003944 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004337 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005189 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004470 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005449 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.013555 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004201 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.007022 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.003437 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.010161 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003774 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.005327 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008734 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | 0.004412 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004589 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.013555 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.007022 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.010161 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.005327 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.008734 |
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003907 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.010908 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | -0.003732 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010908 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003732 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.003907 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.003944 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004337 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005189 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004589 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.013555 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.007022 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.010161 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.005327 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.008734 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004470 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005449 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.013555 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004201 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.007022 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.003437 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.010161 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003774 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.005327 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008734 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | 0.004412 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.003907 |
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.003406
*******************************************************************************
--------------------------
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 0.3777853896 10.2800633840
2 0.4491763771 12.2227109750
3 0.5009600578 13.6318166067
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.581900245462862
@@ 2 2 -459.510509257925037
@@ 2 3 -459.458725577210373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2585 %
Double Excitation Contribution : 3.7415 %
||T1||/||T2|| : 5.0722
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 | | 0.961876 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.081615 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.057966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196223
Printed all double excitations greater than 0.038686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3915 %
Double Excitation Contribution : 3.6085 %
||T1||/||T2|| : 5.1684
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 | | 0.788701 |
| 1 2 | 3 1 | 49 | | 0.504586 |
| 1 2 | 5 1 | 51 | | 0.221252 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.038393 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.043484 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.053474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0887 %
Double Excitation Contribution : 3.9113 %
||T1||/||T2|| : 4.9565
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 | | -0.555461 |
| 1 2 | 3 1 | 49 | | 0.770845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.039565 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.060037 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.049856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039554
*******************************************************************************
--------------------------
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 0.3680762400 10.0158639838
2 0.4142011373 11.2709862878
3 0.4895251353 13.3206565378
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.591609395064268
@@ 2 2 -459.545484497694872
@@ 2 3 -459.470160499686244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9397 %
Double Excitation Contribution (+/-): 0.2320 % / 0.8284 %
||T1||/||T2|| : 9.6596
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 | | 0.960845 |
| 1 2 | 3 1 | 49 | | 0.201226 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.033128 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.021202 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.029385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1778 %
Double Excitation Contribution (+/-): 0.1496 % / 0.6726 %
||T1||/||T2|| : 10.9832
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 | | 0.664148 |
| 1 2 | 3 1 | 49 | | 0.633695 |
| 1 2 | 5 1 | 51 | | 0.311303 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.020106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9266 %
Double Excitation Contribution (+/-): 0.2161 % / 0.8573 %
||T1||/||T2|| : 9.6001
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 | | 0.709635 |
| 1 2 | 3 1 | 49 | | -0.654510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.023792 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.028448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020721
*******************************************************************************
--------------------------
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 0.3777853896 10.2800633840
2 0.4491763771 12.2227109750
3 0.5009600578 13.6318166067
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.581900245463146
@@ 3 2 -459.510509257925094
@@ 3 3 -459.458725577210544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2585 %
Double Excitation Contribution : 3.7415 %
||T1||/||T2|| : 5.0722
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 | | 0.961876 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.057966 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.081615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196223
Printed all double excitations greater than 0.038686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3915 %
Double Excitation Contribution : 3.6085 %
||T1||/||T2|| : 5.1684
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 | | 0.788701 |
| 1 3 | 3 1 | 60 | | 0.504586 |
| 1 3 | 5 1 | 62 | | 0.221252 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.043484 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.038393 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.053474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0887 %
Double Excitation Contribution : 3.9113 %
||T1||/||T2|| : 4.9565
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 | | -0.555461 |
| 1 3 | 3 1 | 60 | | 0.770845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.039565 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.049856 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.060037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039554
*******************************************************************************
--------------------------
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 0.3680762399 10.0158639838
2 0.4142011373 11.2709862878
3 0.4895251353 13.3206565378
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.591609395064495
@@ 3 2 -459.545484497695099
@@ 3 3 -459.470160499686301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9397 %
Double Excitation Contribution (+/-): 0.2320 % / 0.8284 %
||T1||/||T2|| : 9.6596
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 | | 0.960845 |
| 1 3 | 3 1 | 60 | | 0.201226 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.029385 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.033128 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.021202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1778 %
Double Excitation Contribution (+/-): 0.1496 % / 0.6726 %
||T1||/||T2|| : 10.9832
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 | | 0.664148 |
| 1 3 | 3 1 | 60 | | 0.633695 |
| 1 3 | 5 1 | 62 | | 0.311303 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.020106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9266 %
Double Excitation Contribution (+/-): 0.2161 % / 0.8573 %
||T1||/||T2|| : 9.6001
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 | | 0.709635 |
| 1 3 | 3 1 | 60 | | -0.654510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.023792 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.028448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020721
*******************************************************************************
--------------------------
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 0.5213320210 14.1861659238
2 0.5250110570 14.2862775875
3 0.5727278503 15.5847175826
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.438353614035805
@@ 4 2 -459.434674577977830
@@ 4 3 -459.386957784701849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1216 %
Double Excitation Contribution : 3.8784 %
||T1||/||T2|| : 4.9783
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 | | 0.688760 |
| 3 2 | 1 1 | 23 | | 0.688759 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.049376 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.058676 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049376 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.058676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196083
Printed all double excitations greater than 0.039387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3259 %
Double Excitation Contribution : 3.6741 %
||T1||/||T2|| : 5.1203
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 | | -0.687885 |
| 3 2 | 1 1 | 23 | | 0.687885 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.046473 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.046473 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.046473 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.046473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196292
Printed all double excitations greater than 0.038336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3790 %
Double Excitation Contribution : 3.6210 %
||T1||/||T2|| : 5.1591
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 | | -0.687331 |
| 3 2 | 2 1 | 24 | | 0.687349 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.008954 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010448 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.008953 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010447 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.007687 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010404 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.028987 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.016029 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008260 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.015145 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.011664 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.013640 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | -0.024117 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.010699 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008099 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.010961 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.018019 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.028986 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.015145 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.024117 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.010961 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.018019 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.028986 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.024117 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.015144 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.010960 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.018019 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.007687 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.011663 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010404 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.013640 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.028986 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | -0.024117 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.016028 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.010699 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008099 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008260 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.015144 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.010960 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.018019 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.012214 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.014597 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.012213 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.012213 |
| 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | -0.014597 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.007913 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | -0.014597 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.007913 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.009155 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.009155 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007913 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007913 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.012213 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.009155 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.014597 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.009155 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.018189 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.011168 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.012520 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011853 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.014223 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.009339 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.009430 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | -0.011669 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.018839 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.007676 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011423 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009180 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018360 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008978 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | -0.008365 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.018189 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.011168 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.017949 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | 0.008165 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.010766 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.017949 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.011437 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | 0.008165 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.010766 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018360 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.017949 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | -0.008165 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.010766 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.010103 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.018189 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.015740 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.009221 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011168 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.030081 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015730 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.013683 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018360 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010309 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008193 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.007990 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018360 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013454 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.011437 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | 0.008165 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.010766 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013453 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.018189 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.015739 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.009221 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011168 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.014223 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.009339 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018360 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.018839 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011422 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009180 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018360 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.010103 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.012519 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.017949 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.030080 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015730 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.013682 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018360 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011852 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.009430 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | 0.011669 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010309 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.007676 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008193 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.007990 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018360 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008978 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | 0.008365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196346
Printed all double excitations greater than 0.007612
*******************************************************************************
--------------------------
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 0.5103298106 13.8867805497
2 0.5256652534 14.3040791749
3 0.5472702106 14.8919799678
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.449355824428039
@@ 4 2 -459.434020381659991
@@ 4 3 -459.412415424395761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0488 %
Double Excitation Contribution (+/-): 0.1716 % / 0.7796 %
||T1||/||T2|| : 10.2045
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 | | 0.693784 |
| 3 2 | 1 1 | 23 | | 0.693784 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.022047 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.022047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8665 %
Double Excitation Contribution (+/-): 0.1851 % / 0.9484 %
||T1||/||T2|| : 9.3391
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 | | -0.698102 |
| 3 2 | 1 1 | 23 | | 0.698102 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.028228 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.028228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2196 %
Double Excitation Contribution (+/-): 0.1264 % / 0.6540 %
||T1||/||T2|| : 11.2757
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 | | 0.691051 |
| 3 2 | 2 1 | 24 | | 0.691051 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003879 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003879 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004922 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005361 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004922 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005361 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004148 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004864 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.007134 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004136 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005067 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005550 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.003795 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004203 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.014544 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007635 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.004232 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004467 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.011307 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.005463 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008554 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004203 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.014544 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004467 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.011307 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007635 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.005463 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008554 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004148 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004864 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.007134 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.005550 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004136 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.003795 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005067 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.004232 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005593 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005126 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.006608 |
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.004153 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.004964 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.006608 |
| 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | -0.007423 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | -0.004215 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | 0.006209 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | -0.007423 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005220 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | 0.004215 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004234 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004747 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003749 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003749 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004747 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005126 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005593 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006085 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005816 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.003924 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.007361 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004496 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003673 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004758 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004781 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | 0.005931 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007020 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003588 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.003981 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005828 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004733 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004745 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004345 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.004841 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | -0.003553 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003577 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.003675 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.003748 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009235 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.005719 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004129 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.005557 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009331 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005671 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009394 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007973 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004658 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005635 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.014963 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005405 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006467 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.005963 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005129 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003768 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004877 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.003675 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.005719 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004129 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.005557 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004877 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | -0.003553 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005671 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009394 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007973 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004658 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005635 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.004841 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.007361 |
| 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003673 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004758 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009331 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004496 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007020 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003577 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005828 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004733 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006085 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005815 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.003748 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.009235 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.014963 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005405 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006467 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.005963 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.003924 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004781 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | 0.005931 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005129 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003588 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.003981 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003768 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004745 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199218
Printed all double excitations greater than 0.003534
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 : -459.9596856350143526
Iter. 1: Coupled cluster CC3 energy : -459.9681253689107052
Iter. 2: Coupled cluster CC3 energy : -459.9685895206073951
Iter. 3: Coupled cluster CC3 energy : -459.9686895257756305
Iter. 4: Coupled cluster CC3 energy : -459.9686909120594578
Iter. 5: Coupled cluster CC3 energy : -459.9686891633506889
Iter. 6: Coupled cluster CC3 energy : -459.9686894286907091
Iter. 7: Coupled cluster CC3 energy : -459.9686895007757812
Iter. 8: Coupled cluster CC3 energy : -459.9686895056700564
CC3 energy converged to within 0.10D-07 is -459.968689505670
Final 2-norm of the CC vector function: 4.93157517D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7177880075
Total RSTAR energy: -459.9596856350
Total CC3 energy: -459.9686895057
+--------------------------------------------+
! 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= 0.567947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5194837392 14.1358716184
2 0.5588233259 15.2063562265
3 0.5644879295 15.3604979314
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.449205766460864
@@ 1 2 -459.409866179772791
@@ 1 3 -459.404201576172454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2334 %
Double Excitation Contribution : 3.7666 %
||T1||/||T2|| : 5.0546
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 | | -0.689220 |
| 3 3 | 1 1 | 110 | | 0.689220 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.060128 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.060128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3928 %
Double Excitation Contribution : 6.6072 %
||T1||/||T2|| : 3.7597
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 | | 0.888855 |
| 2 2 | 1 1 | 87 | | 0.227887 |
| 3 3 | 1 1 | 110 | | 0.227887 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.060874 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.069326 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.057496 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.069326 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.057496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.193280
Printed all double excitations greater than 0.051409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2378 %
Double Excitation Contribution : 5.7622 %
||T1||/||T2|| : 4.0441
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 | | 0.302536 |
| 1 1 | 2 2 | 45 | | -0.272885 |
| 2 2 | 1 1 | 87 | | -0.614673 |
| 3 3 | 1 1 | 110 | | -0.614673 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.054782 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.083767 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.194152
Printed all double excitations greater than 0.048009
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= 0.564488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519485 14.135914
2 0.558824 15.206383
3 0.564488 15.360511
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.404201107949746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2334 %
Double Excitation Contribution : 3.7666 %
||T1||/||T2|| : 5.0546
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 | | -0.689220 |
| 3 3 | 1 1 | 110 | | 0.689220 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.060128 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.060128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3930 %
Double Excitation Contribution : 6.6070 %
||T1||/||T2|| : 3.7597
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 | | 0.888837 |
| 2 2 | 1 1 | 87 | | 0.227924 |
| 3 3 | 1 1 | 110 | | 0.227924 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.060873 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.069325 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.057495 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.069325 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.057495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.193280
Printed all double excitations greater than 0.051408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2374 %
Double Excitation Contribution : 5.7626 %
||T1||/||T2|| : 4.0439
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 | | 0.302662 |
| 1 1 | 2 2 | 45 | | -0.272878 |
| 2 2 | 1 1 | 87 | | -0.614642 |
| 3 3 | 1 1 | 110 | | -0.614642 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.054779 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.083762 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.194152
Printed all double excitations greater than 0.048011
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= 0.558824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519494 14.136155
2 0.558835 15.206674
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.409854489173199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2352 %
Double Excitation Contribution : 3.7648 %
||T1||/||T2|| : 5.0559
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 | | -0.689227 |
| 3 3 | 1 1 | 110 | | 0.689227 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.060105 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.060105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196199
Printed all double excitations greater than 0.038806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3979 %
Double Excitation Contribution : 6.6021 %
||T1||/||T2|| : 3.7612
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 | | 0.888867 |
| 2 2 | 1 1 | 87 | | 0.227920 |
| 3 3 | 1 1 | 110 | | 0.227920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.060845 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.069276 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.057469 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.069276 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.057469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.193285
Printed all double excitations greater than 0.051389
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519541 14.137424
Converged root to diff. -0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.449148733620746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2434 %
Double Excitation Contribution : 3.7566 %
||T1||/||T2|| : 5.0616
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 | | -0.689258 |
| 3 3 | 1 1 | 110 | | 0.689258 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.060003 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.060003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.038764
--------------------------
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= 0.515642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4892754956 13.3138634950
2 0.5089534058 13.8493266712
3 0.5154315580 14.0256061585
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.479414010080063
@@ 1 2 -459.459736099834402
@@ 1 3 -459.453257947675468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1564 %
Double Excitation Contribution (+/-): 0.3390 % / 0.5046 %
||T1||/||T2|| : 10.8414
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 | | 0.667092 |
| 3 3 | 1 1 | 110 | | 0.667092 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8661 %
Double Excitation Contribution (+/-): 0.2052 % / 0.9287 %
||T1||/||T2|| : 9.3375
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 | | 0.693508 |
| 3 3 | 1 1 | 110 | | -0.693508 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1817 %
Double Excitation Contribution (+/-): 0.1981 % / 0.6202 %
||T1||/||T2|| : 11.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.665028 |
| 3 3 | 2 1 | 111 | | -0.665028 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.004553 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004474 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.005534 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004200 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004912 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.008968 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004636 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | 0.003712 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.007342 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.005170 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | 0.004654 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004839 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.005673 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | 0.003905 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.005614 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.004336 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | -0.006185 |
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.004563 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.004574 |
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | -0.003800 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.003725 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.004553 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004474 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.005534 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004200 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004912 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.008968 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004636 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | 0.003712 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.007342 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.005170 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | 0.004654 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004839 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.005673 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | 0.003905 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.005614 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.004336 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | -0.006185 |
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.004563 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.004574 |
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | -0.003800 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.003725 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.014472 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006340 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009259 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.007040 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.009562 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004839 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.007040 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.009562 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.008353 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004591 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005311 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.008353 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004591 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003908 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004839 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003908 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005311 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.014472 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006340 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.004010 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004554 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005322 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004765 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005934 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.014501 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004429 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.007289 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.003808 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.011069 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.004025 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.005532 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.009060 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | 0.004555 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004912 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.014501 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.007289 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.011069 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.005532 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.009060 |
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.004009 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.011484 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | -0.003831 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.011484 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003831 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.004009 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.004010 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004554 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005322 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004912 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.014501 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.007289 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.011069 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.005532 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.009060 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004765 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005934 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.014501 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004429 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.007289 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.003808 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.011069 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.004025 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.005532 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.009060 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | 0.004555 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.004009 |
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.004009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.003618
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= 0.515432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489275 13.313862
2 0.508953 13.849325
3 0.515432 14.025607
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.453257909718445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1564 %
Double Excitation Contribution (+/-): 0.3390 % / 0.5046 %
||T1||/||T2|| : 10.8414
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 | | 0.667092 |
| 3 3 | 1 1 | 110 | | 0.667092 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8661 %
Double Excitation Contribution (+/-): 0.2052 % / 0.9287 %
||T1||/||T2|| : 9.3375
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 | | 0.693508 |
| 3 3 | 1 1 | 110 | | -0.693508 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1817 %
Double Excitation Contribution (+/-): 0.1981 % / 0.6202 %
||T1||/||T2|| : 11.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.665028 |
| 3 3 | 2 1 | 111 | | -0.665028 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.004553 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004474 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.005534 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004200 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004912 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.008968 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004636 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | 0.003712 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.007342 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.005170 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | 0.004654 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004839 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.005673 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | 0.003905 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.005614 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.004336 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | -0.006185 |
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.004563 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.004574 |
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | -0.003800 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.003725 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.004553 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004474 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.005534 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004200 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004912 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.008968 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004636 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | 0.003712 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.007342 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.005170 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | 0.004654 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004839 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.005673 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | 0.003905 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.005614 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.004336 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | -0.006185 |
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.004563 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.004574 |
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | -0.003800 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.003725 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.014472 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006340 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009259 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.007040 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.009562 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004839 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.007040 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.009562 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.008353 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004591 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005311 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.008353 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004591 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003908 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004839 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003908 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005311 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.014472 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006340 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.004010 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004554 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005322 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004765 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005934 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.014501 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004429 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.007289 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.003808 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.011069 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.004025 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.005532 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.009060 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | 0.004555 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004912 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.014501 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.007289 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.011069 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.005532 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.009060 |
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.004009 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.011484 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | -0.003831 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.011484 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003831 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.004009 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.004010 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004554 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005322 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004912 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.014501 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.007289 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.011069 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.005532 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.009060 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004765 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005934 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.014501 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004429 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.007289 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.003808 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.011069 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.004025 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.005532 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.009060 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | 0.004555 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.004009 |
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.004009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.003618
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= 0.508953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489274 13.313825
2 0.508952 13.849278
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.459737902621441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1564 %
Double Excitation Contribution (+/-): 0.3390 % / 0.5046 %
||T1||/||T2|| : 10.8414
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 | | 0.667092 |
| 3 3 | 1 1 | 110 | | 0.667092 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8661 %
Double Excitation Contribution (+/-): 0.2052 % / 0.9287 %
||T1||/||T2|| : 9.3375
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 | | 0.693508 |
| 3 3 | 1 1 | 110 | | -0.693508 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021297
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489291 13.314287
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.479398448087011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1576 %
Double Excitation Contribution (+/-): 0.3384 % / 0.5040 %
||T1||/||T2|| : 10.8493
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 | | 0.667102 |
| 3 3 | 1 1 | 110 | | 0.667102 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018357
*******************************************************************************
--------------------------
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= 0.500960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3756444071 10.2218042866
2 0.4476406050 12.1809204912
3 0.4989571449 13.5773145738
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.593045098618461
@@ 2 2 -459.521048900649191
@@ 2 3 -459.469732360783723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4794 %
Double Excitation Contribution : 4.5206 %
||T1||/||T2|| : 4.5958
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 | | 0.957940 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.092849 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.069393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195427
Printed all double excitations greater than 0.042523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8573 %
Double Excitation Contribution : 4.1427 %
||T1||/||T2|| : 4.8103
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 | | 0.790946 |
| 1 2 | 3 1 | 49 | | 0.498174 |
| 1 2 | 5 1 | 51 | | 0.218451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.045757 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.049483 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.060324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3970 %
Double Excitation Contribution : 4.6030 %
||T1||/||T2|| : 4.5525
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 | | -0.547152 |
| 1 2 | 3 1 | 49 | | 0.771961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.046395 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.067198 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.055324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042909
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= 0.498957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375645 10.221823
2 0.447642 12.180963
3 0.498958 13.577347
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 -459.469731177969777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4794 %
Double Excitation Contribution : 4.5206 %
||T1||/||T2|| : 4.5958
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 | | 0.957940 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.092849 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.069393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195427
Printed all double excitations greater than 0.042523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8573 %
Double Excitation Contribution : 4.1427 %
||T1||/||T2|| : 4.8103
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 | | 0.790949 |
| 1 2 | 3 1 | 49 | | 0.498171 |
| 1 2 | 5 1 | 51 | | 0.218449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.045757 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.049483 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.060324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3970 %
Double Excitation Contribution : 4.6030 %
||T1||/||T2|| : 4.5525
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 | | -0.547145 |
| 1 2 | 3 1 | 49 | | 0.771965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.046395 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.067198 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.055324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042909
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= 0.447642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375699 10.223281
2 0.447702 12.182588
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.520987634674952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4980 %
Double Excitation Contribution : 4.5020 %
||T1||/||T2|| : 4.6057
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 | | 0.958038 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.092547 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.069084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195446
Printed all double excitations greater than 0.042436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8674 %
Double Excitation Contribution : 4.1326 %
||T1||/||T2|| : 4.8164
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 | | 0.791024 |
| 1 2 | 3 1 | 49 | | 0.498175 |
| 1 2 | 5 1 | 51 | | 0.218411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.045610 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.049358 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.060184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195824
Printed all double excitations greater than 0.040658
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375771 10.225243
Converged root to diff. -0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.592918739855122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5217 %
Double Excitation Contribution : 4.4783 %
||T1||/||T2|| : 4.6184
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 | | 0.958161 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.092165 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.068691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042324
*******************************************************************************
--------------------------
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= 0.489525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3664669572 9.9720731734
2 0.4136263714 11.2553461128
3 0.4879432251 13.2776105709
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.602222548442228
@@ 2 2 -459.555063134222792
@@ 2 3 -459.480746280567701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7025 %
Double Excitation Contribution (+/-): 0.2956 % / 1.0020 %
||T1||/||T2|| : 8.7217
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 | | 0.960202 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.037907 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.025961 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.035089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0543 %
Double Excitation Contribution (+/-): 0.1766 % / 0.7691 %
||T1||/||T2|| : 10.2344
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 | | 0.668702 |
| 1 2 | 3 1 | 49 | | 0.630616 |
| 1 2 | 5 1 | 51 | | 0.308646 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.022857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7029 %
Double Excitation Contribution (+/-): 0.2720 % / 1.0251 %
||T1||/||T2|| : 8.7234
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 | | 0.705475 |
| 1 2 | 3 1 | 49 | | -0.657337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.024151 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.027913 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.032269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022778
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= 0.487943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366466 9.972038
2 0.413626 11.255349
3 0.487942 13.277586
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.480747179052685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7025 %
Double Excitation Contribution (+/-): 0.2956 % / 1.0020 %
||T1||/||T2|| : 8.7217
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 | | 0.960203 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.037907 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.025961 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.035089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0543 %
Double Excitation Contribution (+/-): 0.1766 % / 0.7691 %
||T1||/||T2|| : 10.2344
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 | | 0.668705 |
| 1 2 | 3 1 | 49 | | 0.630615 |
| 1 2 | 5 1 | 51 | | 0.308645 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.022857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7029 %
Double Excitation Contribution (+/-): 0.2720 % / 1.0251 %
||T1||/||T2|| : 8.7234
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 | | 0.705471 |
| 1 2 | 3 1 | 49 | | -0.657341 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.024151 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.027913 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.032269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022778
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= 0.413626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366531 9.973808
2 0.413691 11.257114
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.554998148975699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7100 %
Double Excitation Contribution (+/-): 0.2935 % / 0.9965 %
||T1||/||T2|| : 8.7476
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 | | 0.960254 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.037742 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.025798 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0573 %
Double Excitation Contribution (+/-): 0.1759 % / 0.7668 %
||T1||/||T2|| : 10.2509
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 | | 0.668748 |
| 1 2 | 3 1 | 49 | | 0.630614 |
| 1 2 | 5 1 | 51 | | 0.308618 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.022782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019418
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366572 9.974935
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.602117394974016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7150 %
Double Excitation Contribution (+/-): 0.2921 % / 0.9928 %
||T1||/||T2|| : 8.7649
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 | | 0.960277 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.037624 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.025672 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022671
*******************************************************************************
--------------------------
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= 0.500960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3756444071 10.2218042866
2 0.4476406050 12.1809204912
3 0.4989571449 13.5773145738
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.593045098618575
@@ 3 2 -459.521048900649419
@@ 3 3 -459.469732360783837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4794 %
Double Excitation Contribution : 4.5206 %
||T1||/||T2|| : 4.5958
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 | | 0.957940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.069393 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.092849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195427
Printed all double excitations greater than 0.042523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8573 %
Double Excitation Contribution : 4.1427 %
||T1||/||T2|| : 4.8103
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 | | 0.790946 |
| 1 3 | 3 1 | 60 | | 0.498174 |
| 1 3 | 5 1 | 62 | | 0.218451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.049483 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.045757 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.060324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3970 %
Double Excitation Contribution : 4.6030 %
||T1||/||T2|| : 4.5525
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 | | -0.547152 |
| 1 3 | 3 1 | 60 | | 0.771961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.046395 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.055324 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.067198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042909
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= 0.498957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375645 10.221823
2 0.447642 12.180963
3 0.498958 13.577347
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 -459.469731177969948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4794 %
Double Excitation Contribution : 4.5206 %
||T1||/||T2|| : 4.5958
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 | | 0.957940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.069393 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.092849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195427
Printed all double excitations greater than 0.042523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8573 %
Double Excitation Contribution : 4.1427 %
||T1||/||T2|| : 4.8103
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 | | 0.790949 |
| 1 3 | 3 1 | 60 | | 0.498171 |
| 1 3 | 5 1 | 62 | | 0.218449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.049483 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.045757 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.060324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3970 %
Double Excitation Contribution : 4.6030 %
||T1||/||T2|| : 4.5525
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 | | -0.547145 |
| 1 3 | 3 1 | 60 | | 0.771965 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.046395 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.055324 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.067198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042909
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= 0.447642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375699 10.223281
2 0.447702 12.182588
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.520987634675350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4980 %
Double Excitation Contribution : 4.5020 %
||T1||/||T2|| : 4.6057
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 | | 0.958038 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.069084 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.092547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195446
Printed all double excitations greater than 0.042436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8674 %
Double Excitation Contribution : 4.1326 %
||T1||/||T2|| : 4.8164
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 | | 0.791024 |
| 1 3 | 3 1 | 60 | | 0.498175 |
| 1 3 | 5 1 | 62 | | 0.218411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.049358 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.045610 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.060184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195824
Printed all double excitations greater than 0.040658
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375771 10.225243
Converged root to diff. -0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.592918739855236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5217 %
Double Excitation Contribution : 4.4783 %
||T1||/||T2|| : 4.6184
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 | | 0.958161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.068691 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.092165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042324
*******************************************************************************
--------------------------
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= 0.489525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3664669572 9.9720731734
2 0.4136263714 11.2553461128
3 0.4879432251 13.2776105709
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.602222548442342
@@ 3 2 -459.555063134222962
@@ 3 3 -459.480746280567871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7025 %
Double Excitation Contribution (+/-): 0.2956 % / 1.0020 %
||T1||/||T2|| : 8.7217
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 | | 0.960202 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.035089 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.037907 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.025961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0543 %
Double Excitation Contribution (+/-): 0.1766 % / 0.7691 %
||T1||/||T2|| : 10.2344
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 | | 0.668702 |
| 1 3 | 3 1 | 60 | | 0.630616 |
| 1 3 | 5 1 | 62 | | 0.308646 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.022857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7029 %
Double Excitation Contribution (+/-): 0.2720 % / 1.0251 %
||T1||/||T2|| : 8.7234
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 | | 0.705475 |
| 1 3 | 3 1 | 60 | | -0.657337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.027913 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.032269 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.024151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022778
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= 0.487943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366466 9.972038
2 0.413626 11.255349
3 0.487942 13.277586
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.480747179052798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7025 %
Double Excitation Contribution (+/-): 0.2956 % / 1.0020 %
||T1||/||T2|| : 8.7217
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 | | 0.960203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.035089 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.037907 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.025961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0543 %
Double Excitation Contribution (+/-): 0.1766 % / 0.7691 %
||T1||/||T2|| : 10.2344
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 | | 0.668705 |
| 1 3 | 3 1 | 60 | | 0.630615 |
| 1 3 | 5 1 | 62 | | 0.308645 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.022857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7029 %
Double Excitation Contribution (+/-): 0.2720 % / 1.0251 %
||T1||/||T2|| : 8.7234
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 | | 0.705471 |
| 1 3 | 3 1 | 60 | | -0.657341 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.027913 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.032269 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.024151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022778
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= 0.413626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366531 9.973808
2 0.413691 11.257114
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.554998148975812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7100 %
Double Excitation Contribution (+/-): 0.2935 % / 0.9965 %
||T1||/||T2|| : 8.7476
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 | | 0.960254 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034898 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.037742 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.025798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0573 %
Double Excitation Contribution (+/-): 0.1759 % / 0.7668 %
||T1||/||T2|| : 10.2509
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 | | 0.668748 |
| 1 3 | 3 1 | 60 | | 0.630614 |
| 1 3 | 5 1 | 62 | | 0.308618 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.022782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019418
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366572 9.974935
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.602117394974130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7150 %
Double Excitation Contribution (+/-): 0.2921 % / 0.9928 %
||T1||/||T2|| : 8.7649
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 | | 0.960277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034757 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.037624 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.025672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022671
*******************************************************************************
--------------------------
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= 0.572728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5194780289 14.1357162318
2 0.5231702307 14.2361861543
3 0.5719124199 15.5625285925
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.449211476815947
@@ 4 2 -459.445519274989294
@@ 4 3 -459.396777085762778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4442 %
Double Excitation Contribution : 4.5558 %
||T1||/||T2|| : 4.5771
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 | | 0.686390 |
| 3 2 | 1 1 | 23 | | 0.686390 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056215 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063576 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056215 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195391
Printed all double excitations greater than 0.042689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6187 %
Double Excitation Contribution : 4.3813 %
||T1||/||T2|| : 4.6717
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 | | -0.685528 |
| 3 2 | 1 1 | 23 | | 0.685528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053479 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053479 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053479 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195570
Printed all double excitations greater than 0.041863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9539 %
Double Excitation Contribution : 4.0461 %
||T1||/||T2|| : 4.8698
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 | | -0.686081 |
| 3 2 | 2 1 | 24 | | 0.686082 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009308 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010660 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009308 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010660 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.008208 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011242 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.030689 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.016838 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008501 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.015586 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012946 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.015155 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | -0.026033 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.011338 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008562 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.011345 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.018701 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.030689 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.015586 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.026033 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.011345 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.018701 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.030689 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.026032 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.015586 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.011345 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.018701 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.008208 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012946 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011242 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.015155 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.030689 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | -0.026033 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.016838 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.011338 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008562 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008501 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.015586 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.011345 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.018701 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013538 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015581 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.013538 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.013538 |
| 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | -0.015581 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.008430 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | -0.015581 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.008430 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.009452 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.009452 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008430 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008430 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013538 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.009452 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015581 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.009452 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.019252 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.011561 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.014071 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012187 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.016734 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.010094 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.010269 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | -0.012539 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.020455 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008063 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.012020 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009552 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018924 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009319 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | -0.008690 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.019252 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.011561 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.019448 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | 0.008529 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011125 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.019448 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.012278 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | 0.008529 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.011125 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018924 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.019448 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | -0.008529 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011125 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.010079 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.019252 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.016700 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.009556 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011561 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.033261 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.016836 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.014343 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018924 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.011186 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008511 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008217 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018924 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.014070 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.012278 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | 0.008529 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.011125 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.014070 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.019252 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.016700 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.009556 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011561 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.016734 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.010094 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018924 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.020455 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.012020 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009552 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018924 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.010079 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.014071 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.019448 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.033261 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.016836 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.014343 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018924 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012187 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.010269 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | 0.012539 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.011186 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008063 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008511 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008217 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018924 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009319 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | 0.008690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195912
Printed all double excitations greater than 0.008046
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= 0.571912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519479 14.135733
2 0.523171 14.236199
3 0.571913 15.562546
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.396776431035335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4442 %
Double Excitation Contribution : 4.5558 %
||T1||/||T2|| : 4.5771
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 | | 0.686390 |
| 3 2 | 1 1 | 23 | | 0.686390 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056215 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063576 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056215 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195391
Printed all double excitations greater than 0.042689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6187 %
Double Excitation Contribution : 4.3813 %
||T1||/||T2|| : 4.6717
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 | | -0.685528 |
| 3 2 | 1 1 | 23 | | 0.685528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053479 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053479 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053479 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195570
Printed all double excitations greater than 0.041863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9539 %
Double Excitation Contribution : 4.0461 %
||T1||/||T2|| : 4.8698
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 | | -0.686081 |
| 3 2 | 2 1 | 24 | | 0.686082 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009308 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010660 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009308 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010660 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.008208 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011242 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.030689 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.016838 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008501 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.015586 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012946 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.015155 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | -0.026033 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.011338 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008562 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.011345 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.018701 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.030689 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.015586 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.026033 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.011345 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.018701 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.030689 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.026032 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.015586 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.011345 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.018701 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.008208 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012946 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011242 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.015155 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.030689 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | -0.026033 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.016838 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.011338 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008562 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008501 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.015586 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.011345 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.018701 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013538 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015581 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.013538 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.013538 |
| 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | -0.015581 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.008430 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | -0.015581 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.008430 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.009452 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.009452 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008430 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008430 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013538 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.009452 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015581 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.009452 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.019252 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.011561 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.014071 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012187 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.016734 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.010094 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.010269 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | -0.012539 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.020455 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008063 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.012020 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009552 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018924 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009319 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | -0.008690 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.019252 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.011561 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.019448 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | 0.008529 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011125 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.019448 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.012278 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | 0.008529 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.011125 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018924 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.019448 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | -0.008529 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011125 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.010079 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.019252 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.016700 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.009556 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011561 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.033261 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.016836 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.014343 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018924 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.011186 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008511 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008217 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018924 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.014070 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.012278 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | 0.008529 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.011125 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.014070 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.019252 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.016700 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.009556 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011561 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.016734 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.010094 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018924 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.020455 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.012020 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009552 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018924 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.010079 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.014071 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.019448 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.033261 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.016836 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.014343 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018924 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012187 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.010269 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | 0.012539 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.011186 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008063 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008511 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008217 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018924 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009319 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | 0.008690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195912
Printed all double excitations greater than 0.008046
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= 0.523171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519535 14.137268
2 0.523219 14.237503
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.445470884289193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4583 %
Double Excitation Contribution : 4.5417 %
||T1||/||T2|| : 4.5846
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 | | 0.686442 |
| 3 2 | 1 1 | 23 | | 0.686442 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056063 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063456 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056063 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195406
Printed all double excitations greater than 0.042622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6326 %
Double Excitation Contribution : 4.3674 %
||T1||/||T2|| : 4.6794
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 | | -0.685579 |
| 3 2 | 1 1 | 23 | | 0.685579 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053330 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053330 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053330 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195584
Printed all double excitations greater than 0.041797
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519538 14.137341
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.449151777116413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4583 %
Double Excitation Contribution : 4.5417 %
||T1||/||T2|| : 4.5846
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 | | 0.686442 |
| 3 2 | 1 1 | 23 | | 0.686442 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056063 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063456 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056063 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195406
Printed all double excitations greater than 0.042622
*******************************************************************************
--------------------------
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= 0.547270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5089253341 13.8485628004
2 0.5241819807 14.2637172733
3 0.5471328717 14.8882427866
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.459764171568679
@@ 4 2 -459.444507524951973
@@ 4 3 -459.421556633938678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8637 %
Double Excitation Contribution (+/-): 0.2056 % / 0.9306 %
||T1||/||T2|| : 9.3278
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 | | 0.693498 |
| 3 2 | 1 1 | 23 | | 0.693498 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025572 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6489 %
Double Excitation Contribution (+/-): 0.2256 % / 1.1254 %
||T1||/||T2|| : 8.5450
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 | | -0.697421 |
| 3 2 | 1 1 | 23 | | 0.697421 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030914 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1213 %
Double Excitation Contribution (+/-): 0.1455 % / 0.7332 %
||T1||/||T2|| : 10.6208
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 | | 0.691414 |
| 3 2 | 2 1 | 24 | | 0.691414 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003910 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003910 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005080 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005470 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005080 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005470 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004363 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.005237 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.007561 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004336 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005226 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.006096 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.004087 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004421 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.015416 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007880 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.004394 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004790 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.012248 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.005653 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008876 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004421 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.015416 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004790 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.012248 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007880 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.005653 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008876 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004363 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.005237 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.007561 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.006096 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004336 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.004087 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005226 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.004394 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005840 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005397 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.003899 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007382 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.004110 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.003899 |
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.004944 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.005701 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007382 |
| 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | -0.007991 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | -0.004389 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | 0.006828 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | -0.007991 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005569 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | 0.004389 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004482 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004906 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003946 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003946 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004906 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005397 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005840 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006824 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006561 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004081 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008438 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004924 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003942 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005086 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003751 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005188 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | 0.006371 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007661 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003831 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004184 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.006138 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004915 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004916 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004513 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005801 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | -0.004051 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003830 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.003969 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004101 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010067 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006112 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004334 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.005765 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009643 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.006037 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.010023 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.008460 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004835 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005864 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.016683 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005866 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006832 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.006193 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005516 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003839 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005125 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.003969 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006112 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004334 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.005765 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005125 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | -0.004051 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.006037 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.010023 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.008460 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004835 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005864 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005801 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008438 |
| 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003942 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005086 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009643 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004924 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007661 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003830 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.006138 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004915 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006824 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006561 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.004101 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010067 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.016683 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005866 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006832 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.006193 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004081 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003751 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005188 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | 0.006371 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005516 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003831 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004184 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003839 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004916 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.003750
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= 0.547133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508925 13.848562
2 0.524182 14.263716
3 0.547133 14.888244
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.421556607422701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8637 %
Double Excitation Contribution (+/-): 0.2056 % / 0.9306 %
||T1||/||T2|| : 9.3278
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 | | 0.693498 |
| 3 2 | 1 1 | 23 | | 0.693498 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025572 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6489 %
Double Excitation Contribution (+/-): 0.2256 % / 1.1254 %
||T1||/||T2|| : 8.5450
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 | | -0.697421 |
| 3 2 | 1 1 | 23 | | 0.697421 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030914 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1213 %
Double Excitation Contribution (+/-): 0.1455 % / 0.7332 %
||T1||/||T2|| : 10.6208
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 | | 0.691414 |
| 3 2 | 2 1 | 24 | | 0.691414 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003910 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003910 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005080 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005470 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005080 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005470 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004363 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.005237 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.007561 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004336 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005226 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.006096 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.004087 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004421 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.015416 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007880 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.004394 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004790 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.012248 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.005653 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008876 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004421 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.015416 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004790 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.012248 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007880 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.005653 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008876 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004363 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.005237 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.007561 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.006096 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004336 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.004087 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005226 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.004394 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005840 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005397 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.003899 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007382 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.004110 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.003899 |
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.004944 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.005701 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007382 |
| 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | -0.007991 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | -0.004389 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | 0.006828 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | -0.007991 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005569 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | 0.004389 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004482 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004906 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003946 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003946 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004906 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005397 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005840 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006824 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006561 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004081 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008438 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004924 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003942 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005086 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003751 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005188 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | 0.006371 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007661 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003831 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004184 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.006138 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004915 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004916 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004513 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005801 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | -0.004051 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003830 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.003969 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004101 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010067 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006112 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004334 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.005765 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009643 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.006037 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.010023 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.008460 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004835 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005864 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.016683 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005866 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006832 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.006193 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005516 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003839 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005125 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.003969 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006112 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004334 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.005765 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005125 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | -0.004051 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.006037 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.010023 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.008460 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004835 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005864 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005801 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008438 |
| 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003942 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005086 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009643 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004924 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007661 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003830 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.006138 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004915 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006824 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006561 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.004101 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010067 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.016683 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005866 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006832 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.006193 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004081 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003751 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005188 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | 0.006371 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005516 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003831 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004184 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003839 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004916 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.003750
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= 0.524182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508946 13.849123
2 0.524205 14.264351
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.444484235975779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8653 %
Double Excitation Contribution (+/-): 0.2053 % / 0.9294 %
||T1||/||T2|| : 9.3344
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 | | 0.693505 |
| 3 2 | 1 1 | 23 | | 0.693505 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025540 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6509 %
Double Excitation Contribution (+/-): 0.2253 % / 1.1238 %
||T1||/||T2|| : 8.5512
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 | | -0.697428 |
| 3 2 | 1 1 | 23 | | 0.697428 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030884 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023230
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508942 13.849011
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.459747714164450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8653 %
Double Excitation Contribution (+/-): 0.2053 % / 0.9294 %
||T1||/||T2|| : 9.3344
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 | | 0.693505 |
| 3 2 | 1 1 | 23 | | 0.693505 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025540 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021304
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.7177880075
Total MP2 energy: -459.9414683792
Total CC2 energy: -459.9419970278
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5244520 | 14.27106 | 115103.903 | 97.68 |
| ^1A1 | 2 | 0.5659977 | 15.40158 | 124222.135 | 96.80 |
| ^1A1 | 3 | 0.5720513 | 15.56631 | 125550.744 | 96.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4910177 | 13.36127 | 107765.923 | 99.43 |
| ^3A1 | 2 | 0.5123852 | 13.94271 | 112455.549 | 99.25 |
| ^3A1 | 3 | 0.5186055 | 14.11197 | 113820.744 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3786496 | 10.30358 | 83103.976 | 96.96 |
| ^1B1 | 2 | 0.4525193 | 12.31368 | 99316.500 | 97.43 |
| ^1B1 | 3 | 0.5040499 | 13.71590 | 110626.162 | 97.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3691100 | 10.04400 | 81010.290 | 99.10 |
| ^3B1 | 2 | 0.4167792 | 11.34114 | 91472.460 | 99.39 |
| ^3B1 | 3 | 0.4917845 | 13.38214 | 107934.216 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3786496 | 10.30358 | 83103.976 | 96.96 |
| ^1B2 | 2 | 0.4525193 | 12.31368 | 99316.500 | 97.43 |
| ^1B2 | 3 | 0.5040499 | 13.71590 | 110626.162 | 97.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3691100 | 10.04400 | 81010.290 | 99.10 |
| ^3B2 | 2 | 0.4167792 | 11.34114 | 91472.460 | 99.39 |
| ^3B2 | 3 | 0.4917845 | 13.38214 | 107934.216 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5244522 | 14.27107 | 115103.944 | 97.18 |
| ^1A2 | 2 | 0.5280937 | 14.37016 | 115903.176 | 97.32 |
| ^1A2 | 3 | 0.5787627 | 15.74893 | 127023.724 | 97.68 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5123855 | 13.94272 | 112455.623 | 99.25 |
| ^3A2 | 2 | 0.5292839 | 14.40255 | 116164.395 | 99.14 |
| ^3A2 | 3 | 0.5510402 | 14.99457 | 120939.344 | 99.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.4175450530
2 ^1A1 -459.3759993304
3 ^1A1 -459.3699457416
1 ^3A1 -459.4509793506
2 ^3A1 -459.4296118397
3 ^3A1 -459.4233915532
1 ^1B1 -459.5633474495
2 ^1B1 -459.4894777537
3 ^1B1 -459.4379471393
1 ^3B1 -459.5728869864
2 ^3B1 -459.5252178319
3 ^3B1 -459.4502125488
1 ^1B2 -459.5633474495
2 ^1B2 -459.4894777537
3 ^1B2 -459.4379471393
1 ^3B2 -459.5728869864
2 ^3B2 -459.5252178319
3 ^3B2 -459.4502125488
1 ^1A2 -459.4175448674
2 ^1A2 -459.4139032971
3 ^1A2 -459.3632343505
1 ^3A2 -459.4296115050
2 ^3A2 -459.4127130939
3 ^3A2 -459.3909568248
Total SCF energy: -459.7177880075
Total RSTAR energy: -459.9419970278
Total CCSD energy: -459.9596856350
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5213323 | 14.18617 | 114419.218 | 96.77 |
| ^1A1 | 2 | 0.5618176 | 15.28784 | 123304.720 | 94.81 |
| ^1A1 | 3 | 0.5679475 | 15.45464 | 124650.063 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4898414 | 13.32926 | 107507.750 | 99.28 |
| ^3A1 | 2 | 0.5103288 | 13.88675 | 112004.218 | 99.05 |
| ^3A1 | 3 | 0.5156424 | 14.03134 | 113170.424 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3777854 | 10.28006 | 82914.308 | 96.26 |
| ^1B1 | 2 | 0.4491764 | 12.22271 | 98582.819 | 96.39 |
| ^1B1 | 3 | 0.5009601 | 13.63182 | 109948.023 | 96.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3680762 | 10.01586 | 80783.396 | 98.94 |
| ^3B1 | 2 | 0.4142011 | 11.27099 | 90906.641 | 99.18 |
| ^3B1 | 3 | 0.4895251 | 13.32066 | 107438.348 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3777854 | 10.28006 | 82914.308 | 96.26 |
| ^1B2 | 2 | 0.4491764 | 12.22271 | 98582.819 | 96.39 |
| ^1B2 | 3 | 0.5009601 | 13.63182 | 109948.023 | 96.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3680762 | 10.01586 | 80783.396 | 98.94 |
| ^3B2 | 2 | 0.4142011 | 11.27099 | 90906.641 | 99.18 |
| ^3B2 | 3 | 0.4895251 | 13.32066 | 107438.348 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5213320 | 14.18617 | 114419.152 | 96.12 |
| ^1A2 | 2 | 0.5250111 | 14.28628 | 115226.607 | 96.33 |
| ^1A2 | 3 | 0.5727279 | 15.58472 | 125699.233 | 96.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5103298 | 13.88678 | 112004.446 | 99.05 |
| ^3A2 | 2 | 0.5256653 | 14.30408 | 115370.187 | 98.87 |
| ^3A2 | 3 | 0.5472702 | 14.89198 | 120111.927 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.4383533138
2 ^1A1 -459.3978679881
3 ^1A1 -459.3917381528
1 ^3A1 -459.4698442781
2 ^3A1 -459.4493568620
3 ^3A1 -459.4440432363
1 ^1B1 -459.5819002455
2 ^1B1 -459.5105092579
3 ^1B1 -459.4587255772
1 ^3B1 -459.5916093951
2 ^3B1 -459.5454844977
3 ^3B1 -459.4701604997
1 ^1B2 -459.5819002455
2 ^1B2 -459.5105092579
3 ^1B2 -459.4587255772
1 ^3B2 -459.5916093951
2 ^3B2 -459.5454844977
3 ^3B2 -459.4701604997
1 ^1A2 -459.4383536140
2 ^1A2 -459.4346745780
3 ^1A2 -459.3869577847
1 ^3A2 -459.4493558244
2 ^3A2 -459.4340203817
3 ^3A2 -459.4124154244
Total SCF energy: -459.7177880075
Total RSTAR energy: -459.9596856350
Total CC3 energy: -459.9686895057
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5195408 | 14.13742 | 114026.018 | 96.24 |
| ^1A1 | 2 | 0.5588350 | 15.20667 | 122650.108 | 93.40 |
| ^1A1 | 3 | 0.5644884 | 15.36051 | 123890.882 | 94.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4892911 | 13.31429 | 107386.974 | 99.16 |
| ^3A1 | 2 | 0.5089516 | 13.84928 | 111701.964 | 98.87 |
| ^3A1 | 3 | 0.5154316 | 14.02561 | 113124.158 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3757708 | 10.22524 | 82472.150 | 95.52 |
| ^1B1 | 2 | 0.4477019 | 12.18259 | 98259.202 | 95.87 |
| ^1B1 | 3 | 0.4989583 | 13.57735 | 109508.694 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3665721 | 9.97493 | 80453.278 | 98.72 |
| ^3B1 | 2 | 0.4136914 | 11.25711 | 90794.757 | 99.06 |
| ^3B1 | 3 | 0.4879423 | 13.27759 | 107090.961 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3757708 | 10.22524 | 82472.150 | 95.52 |
| ^1B2 | 2 | 0.4477019 | 12.18259 | 98259.202 | 95.87 |
| ^1B2 | 3 | 0.4989583 | 13.57735 | 109508.694 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3665721 | 9.97493 | 80453.278 | 98.72 |
| ^3B2 | 2 | 0.4136914 | 11.25711 | 90794.757 | 99.06 |
| ^3B2 | 3 | 0.4879423 | 13.27759 | 107090.961 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5195377 | 14.13734 | 114025.350 | 95.46 |
| ^1A2 | 2 | 0.5232186 | 14.23750 | 114833.213 | 95.63 |
| ^1A2 | 3 | 0.5719131 | 15.56255 | 125520.410 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5089418 | 13.84901 | 111699.811 | 98.87 |
| ^3A2 | 2 | 0.5242053 | 14.26435 | 115049.757 | 98.65 |
| ^3A2 | 3 | 0.5471329 | 14.88824 | 120081.790 | 99.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.4491487336
2 ^1A1 -459.4098544892
3 ^1A1 -459.4042011079
1 ^3A1 -459.4793984481
2 ^3A1 -459.4597379026
3 ^3A1 -459.4532579097
1 ^1B1 -459.5929187399
2 ^1B1 -459.5209876347
3 ^1B1 -459.4697311780
1 ^3B1 -459.6021173950
2 ^3B1 -459.5549981490
3 ^3B1 -459.4807471791
1 ^1B2 -459.5929187399
2 ^1B2 -459.5209876347
3 ^1B2 -459.4697311780
1 ^3B2 -459.6021173950
2 ^3B2 -459.5549981490
3 ^3B2 -459.4807471791
1 ^1A2 -459.4491517771
2 ^1A2 -459.4454708843
3 ^1A2 -459.3967764310
1 ^3A2 -459.4597477142
2 ^3A2 -459.4444842360
3 ^3A2 -459.4215566074
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6826.768 1726.217
Date and time (Linux) : Wed Jan 22 19:03:05 2020
Host name : nazare074.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 53 minutes 50 seconds
Total wall time used in DALTON: 28 minutes 47 seconds
Date and time (Linux) : Wed Jan 22 19:03:05 2020
Host name : nazare074.cluster
Reference in New Issue Copy Permalink